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CHEMDIV-ZINC06810434

 MMsINC code: MMs01038118
Type: Neutral
Formula: C14H14ClN3OS
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C14H14ClN3OS/c1-3-20-14-16-8-10(15)12(18-14)13(19)17-11-7-5-4-6-9(11)2/h4-8H,3H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=63.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.805 g/mol  logS: -5.25576  SlogP: 3.80272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202026  Sterimol/B1: 2.47366  Sterimol/B2: 2.8894  Sterimol/B3: 3.15508
  Sterimol/B4: 7.63284  Sterimol/L: 16.9803 
 
 Surface and Volume Properties
  Accessible surface: 544.669  Positive charged surface: 313.649  Negative charged surface: 231.019  Volume: 275.125
  Hydrophobic surface: 431.021  Hydrophilic surface: 113.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.