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CHEMBLOCK-ZINC00058922

 MMsINC code: MMs00491315
Type: Neutral
Formula: C12H15N3S
SMILES:   SC1=NC2(NN1c1ccccc1)CCCC2
InChI:   InChI=1/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)

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Potential Energy
Epot(MMFF94)=54.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -3.47818  SlogP: 2.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977184  Sterimol/B1: 3.21704  Sterimol/B2: 3.42228  Sterimol/B3: 3.83435
  Sterimol/B4: 5.41908  Sterimol/L: 13.3802 
 
 Surface and Volume Properties
  Accessible surface: 454.378  Positive charged surface: 280.699  Negative charged surface: 173.679  Volume: 228.5
  Hydrophobic surface: 378.926  Hydrophilic surface: 75.452
 
 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.