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ASINEX-ZINC00062273

 MMsINC code: MMs00067247
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1c2c(sc1C(=O)NCc1ncccc1)cccc2
InChI:   InChI=1/C15H11ClN2OS/c16-13-11-6-1-2-7-12(11)20-14(13)15(19)18-9-10-5-3-4-8-17-10/h1-8H,9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -4.58133  SlogP: 4.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374409  Sterimol/B1: 3.43532  Sterimol/B2: 3.76863  Sterimol/B3: 4.18399
  Sterimol/B4: 5.3311  Sterimol/L: 16.342 
 
 Surface and Volume Properties
  Accessible surface: 523.943  Positive charged surface: 263.085  Negative charged surface: 255.322  Volume: 267
  Hydrophobic surface: 466.732  Hydrophilic surface: 57.211
 
 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.