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COMGENEX-ZINC04345580

 MMsINC code: MMs01131259
Type: Neutral
Formula: C17H18ClNO3S
SMILES:   Clc1ccc(cc1)-c1sc(C(OC)=O)c(NC(=O)CCCC)c1
InChI:   InChI=1/C17H18ClNO3S/c1-3-4-5-15(20)19-13-10-14(23-16(13)17(21)22-2)11-6-8-12(18)9-7-11/h6-10H,3-5H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.854 g/mol  logS: -6.14441  SlogP: 4.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140127  Sterimol/B1: 2.3885  Sterimol/B2: 2.57817  Sterimol/B3: 4.80115
  Sterimol/B4: 10.1589  Sterimol/L: 16.7311 
 
 Surface and Volume Properties
  Accessible surface: 620.496  Positive charged surface: 355.308  Negative charged surface: 265.188  Volume: 319.75
  Hydrophobic surface: 530.843  Hydrophilic surface: 89.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.