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ENAMINE-ZINC03427702

 MMsINC code: MMs01435563
Type: Neutral
Formula: C29H33ClN4O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([
nH]c1)cccc2
InChI:   InChI=1/C29H33ClN4O3S/c1-5-34(6-2)38(36,37)28-17-21(13-16-26(28)30)29(35)32-18-24(20-11-14-22(15-12-20)33(3)4)25-19-31-27-10-8-7-9-23(25)27/h7-17,19,24,31H,5-6,18H2,1-4H3,(H,32,35)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.127 g/mol  logS: -6.52242  SlogP: 5.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671586  Sterimol/B1: 4.14512  Sterimol/B2: 4.91845  Sterimol/B3: 6.45012
  Sterimol/B4: 6.84673  Sterimol/L: 21.3133 
 
 Surface and Volume Properties
  Accessible surface: 853.697  Positive charged surface: 523.802  Negative charged surface: 327.17  Volume: 516.375
  Hydrophobic surface: 686  Hydrophilic surface: 167.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.