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ENAMINE-ZINC03500734

 MMsINC code: MMs01476714
Type: Neutral
Formula: C15H11ClN4S
SMILES:   Clc1ccc(cc1)CSc1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-21-15-19-18-14-17-12-3-1-2-4-13(12)20(14)15/h1-8H,9H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.8 g/mol  logS: -6.40314  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484672  Sterimol/B1: 3.05562  Sterimol/B2: 3.61609  Sterimol/B3: 3.6205
  Sterimol/B4: 6.79034  Sterimol/L: 16.9732 
 
 Surface and Volume Properties
  Accessible surface: 536.459  Positive charged surface: 248.903  Negative charged surface: 287.556  Volume: 278
  Hydrophobic surface: 405.644  Hydrophilic surface: 130.815
 
 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.