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IFLAB-ZINC04341630

 MMsINC code: MMs02045164
Type: Neutral
Formula: C14H13ClN4S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCCC)cc1
InChI:   InChI=1/C14H13ClN4S/c1-2-7-20-14-12-8-18-19(13(12)16-9-17-14)11-5-3-10(15)4-6-11/h3-6,8-9H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=59.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.805 g/mol  logS: -5.64876  SlogP: 3.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159691  Sterimol/B1: 2.4855  Sterimol/B2: 2.76429  Sterimol/B3: 3.8713
  Sterimol/B4: 4.92438  Sterimol/L: 18.8217 
 
 Surface and Volume Properties
  Accessible surface: 541.644  Positive charged surface: 315.099  Negative charged surface: 220.618  Volume: 274.875
  Hydrophobic surface: 422.699  Hydrophilic surface: 118.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.