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CHEMBRIDGE-ZINC02450087

 MMsINC code: MMs00709283
Type: Neutral
Formula: C16H13Cl2N3S
SMILES:   Clc1cc(ccc1Cl)CSc1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C16H13Cl2N3S/c1-21-15(12-5-3-2-4-6-12)19-20-16(21)22-10-11-7-8-13(17)14(18)9-11/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=63.4395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.273 g/mol  logS: -7.42267  SlogP: 5.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410404  Sterimol/B1: 2.09493  Sterimol/B2: 4.19123  Sterimol/B3: 4.19168
  Sterimol/B4: 5.77922  Sterimol/L: 19.3815 
 
 Surface and Volume Properties
  Accessible surface: 572.795  Positive charged surface: 263.41  Negative charged surface: 309.385  Volume: 307.25
  Hydrophobic surface: 500.412  Hydrophilic surface: 72.383
 
 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.