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CHEMBLOCK-ZINC00080439

 MMsINC code: MMs00494631
Type: Neutral
Formula: C14H16ClN3S
SMILES:   Clc1ccc(cc1)C1=NNC(=S)N1C1CCCCC1
InChI:   InChI=1/C14H16ClN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=77.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.822 g/mol  logS: -5.2679  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142169  Sterimol/B1: 3.34959  Sterimol/B2: 4.01036  Sterimol/B3: 5.15886
  Sterimol/B4: 5.63984  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 487.746  Positive charged surface: 248.042  Negative charged surface: 239.704  Volume: 268.25
  Hydrophobic surface: 368.289  Hydrophilic surface: 119.457
 
 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.