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ENAMINE-ZINC03500740

 MMsINC code: MMs01476718
Type: Neutral
Formula: C15H11ClN4S
SMILES:   Clc1ccccc1CSc1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C15H11ClN4S/c16-11-6-2-1-5-10(11)9-21-15-19-18-14-17-12-7-3-4-8-13(12)20(14)15/h1-8H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=84.6036 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: 0.0546089  Sterimol/B1: 2.42528  Sterimol/B2: 4.20372  Sterimol/B3: 5.62716
  Sterimol/B4: 5.93687  Sterimol/L: 15.849 
 
 Surface and Volume Properties
  Accessible surface: 527.253  Positive charged surface: 251.886  Negative charged surface: 275.367  Volume: 277.25
  Hydrophobic surface: 399.972  Hydrophilic surface: 127.281
 
 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.