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PUBCHEM-ZINC04475452

 MMsINC code: MMs03124639
Type: Neutral
Formula: C13H15ClN4S
SMILES:   Clc1ccc(cc1)CN1N=C(SC1=N)N1CCCC1
InChI:   InChI=1/C13H15ClN4S/c14-11-5-3-10(4-6-11)9-18-12(15)19-13(16-18)17-7-1-2-8-17/h3-6,15H,1-2,7-9H2/b15-12-

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Potential Energy
Epot(MMFF94)=34.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.81 g/mol  logS: -3.84265  SlogP: 3.45677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884253  Sterimol/B1: 3.20099  Sterimol/B2: 3.38176  Sterimol/B3: 4.62416
  Sterimol/B4: 6.69593  Sterimol/L: 14.5484 
 
 Surface and Volume Properties
  Accessible surface: 519.724  Positive charged surface: 313.839  Negative charged surface: 205.885  Volume: 269.875
  Hydrophobic surface: 392.946  Hydrophilic surface: 126.778
 
 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.