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CHEMBRIDGE-ZINC02194686

 MMsINC code: MMs00704060
Type: Neutral
Formula: C9H11ClN2OS
SMILES:   Clc1ccccc1NC(=S)NCCO
InChI:   InChI=1/C9H11ClN2OS/c10-7-3-1-2-4-8(7)12-9(14)11-5-6-13/h1-4,13H,5-6H2,(H2,11,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.719 g/mol  logS: -3.17658  SlogP: 1.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421516  Sterimol/B1: 2.51386  Sterimol/B2: 2.65939  Sterimol/B3: 3.81397
  Sterimol/B4: 6.34111  Sterimol/L: 13.5291 
 
 Surface and Volume Properties
  Accessible surface: 428.038  Positive charged surface: 239.052  Negative charged surface: 188.987  Volume: 200.625
  Hydrophobic surface: 295.256  Hydrophilic surface: 132.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.