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ENAMINE-ZINC03434020

 MMsINC code: MMs01439337
Type: Tautomer
Formula: C20H27N3O3S2
SMILES:   S(CC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C20H27N3O3S2/c1-14-7-8-17-18(11-14)22-20(21-17)27-12-19(24)23(15-5-3-2-4-6-15)16-9-10-28(25,26)13-16/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.90114  SlogP: 3.31182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564977  Sterimol/B1: 3.32279  Sterimol/B2: 4.366  Sterimol/B3: 4.68724
  Sterimol/B4: 5.92418  Sterimol/L: 18.7445 
 
 Surface and Volume Properties
  Accessible surface: 646.452  Positive charged surface: 403.893  Negative charged surface: 242.559  Volume: 381.75
  Hydrophobic surface: 498.238  Hydrophilic surface: 148.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01439336
ENAMINE-ZINC03434020