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PUBCHEM-ZINC00411595

 MMsINC code: MMs02678458
Type: Neutral
Formula: C10H6ClN3OS
SMILES:   Clc1ccccc1-c1nc2SCC(=O)n2n1
InChI:   InChI=1/C10H6ClN3OS/c11-7-4-2-1-3-6(7)9-12-10-14(13-9)8(15)5-16-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.697 g/mol  logS: -5.45663  SlogP: 2.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00668361  Sterimol/B1: 2.38001  Sterimol/B2: 2.3831  Sterimol/B3: 2.51619
  Sterimol/B4: 6.08832  Sterimol/L: 13.3971 
 
 Surface and Volume Properties
  Accessible surface: 419.325  Positive charged surface: 185.303  Negative charged surface: 234.022  Volume: 204.25
  Hydrophobic surface: 273.739  Hydrophilic surface: 145.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.