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KEYORGANICS-ZINC03133811

 MMsINC code: MMs02113408
Type: Neutral
Formula: C19H13Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)CO\N=C\c1n2C=CSc2nc1-c1ccccc1
InChI:   InChI=1/C19H13Cl2N3OS/c20-15-7-6-13(10-16(15)21)12-25-22-11-17-18(14-4-2-1-3-5-14)23-19-24(17)8-9-26-19/h1-11H,12H2/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.305 g/mol  logS: -7.11694  SlogP: 6.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583989  Sterimol/B1: 2.53298  Sterimol/B2: 3.54785  Sterimol/B3: 4.85446
  Sterimol/B4: 10.7929  Sterimol/L: 17.132 
 
 Surface and Volume Properties
  Accessible surface: 655.535  Positive charged surface: 268.271  Negative charged surface: 387.264  Volume: 346.875
  Hydrophobic surface: 586.58  Hydrophilic surface: 68.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.