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ANALYTICONDISCOVERY-ZINC08297154

 MMsINC code: MMs00039732
Type: Neutral
Formula: C14H15ClN2O2S
SMILES:   Clc1cc2NC(=O)C3N(CCC3SCC)C(=O)c2cc1
InChI:   InChI=1/C14H15ClN2O2S/c1-2-20-11-5-6-17-12(11)13(18)16-10-7-8(15)3-4-9(10)14(17)19/h3-4,7,11-12H,2,5-6H2,1H3,(H,16,18)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.805 g/mol  logS: -4.17994  SlogP: 2.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979938  Sterimol/B1: 2.54941  Sterimol/B2: 3.17474  Sterimol/B3: 4.9839
  Sterimol/B4: 6.24547  Sterimol/L: 15.7019 
 
 Surface and Volume Properties
  Accessible surface: 514.415  Positive charged surface: 286.794  Negative charged surface: 227.621  Volume: 270.875
  Hydrophobic surface: 372.383  Hydrophilic surface: 142.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.