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ASINEX-ZINC00070174

 MMsINC code: MMs00068897
Type: Neutral
Formula: C12H19N3OS
SMILES:   S(C)c1nccn1CC(=O)NC1CCCCC1
InChI:   InChI=1/C12H19N3OS/c1-17-12-13-7-8-15(12)9-11(16)14-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=16.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.37 g/mol  logS: -3.14996  SlogP: 2.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854202  Sterimol/B1: 2.57197  Sterimol/B2: 2.98623  Sterimol/B3: 4.11986
  Sterimol/B4: 6.91632  Sterimol/L: 14.4612 
 
 Surface and Volume Properties
  Accessible surface: 503.183  Positive charged surface: 368.401  Negative charged surface: 134.782  Volume: 250.125
  Hydrophobic surface: 406.368  Hydrophilic surface: 96.815
 
 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.