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ENAMINE-ZINC03332159

 MMsINC code: MMs01377433
Type: Neutral
Formula: C19H22ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(OCC(=O)Nc2ccc(N(C)C)cc2)=O)C)cc1
InChI:   InChI=1/C19H22ClN3O5S/c1-13(22-29(26,27)17-10-4-14(20)5-11-17)19(25)28-12-18(24)21-15-6-8-16(9-7-15)23(2)3/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.92 g/mol  logS: -4.61637  SlogP: 2.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663462  Sterimol/B1: 2.30402  Sterimol/B2: 3.14367  Sterimol/B3: 4.9558
  Sterimol/B4: 9.97424  Sterimol/L: 19.6234 
 
 Surface and Volume Properties
  Accessible surface: 711.834  Positive charged surface: 412.417  Negative charged surface: 299.418  Volume: 385.125
  Hydrophobic surface: 543.704  Hydrophilic surface: 168.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.