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NIH-ZINC00424562

 MMsINC code: MMs02521426
Type: Neutral
Formula: C15H20N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCN1CCC(CC1)C
InChI:   InChI=1/C15H20N4OS/c1-11-4-7-18(8-5-11)9-10-19-14(20)12-3-2-6-16-13(12)17-15(19)21/h2-3,6,11H,4-5,7-10H2,1H3,(H,16,17,21)

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Potential Energy
Epot(MMFF94)=28.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -3.28725  SlogP: 1.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428104  Sterimol/B1: 2.92107  Sterimol/B2: 3.68488  Sterimol/B3: 3.69141
  Sterimol/B4: 5.41052  Sterimol/L: 17.2834 
 
 Surface and Volume Properties
  Accessible surface: 531.51  Positive charged surface: 371.571  Negative charged surface: 159.939  Volume: 289.5
  Hydrophobic surface: 369.898  Hydrophilic surface: 161.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02521427
NIH-ZINC00424562