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CHEMBRIDGE-ZINC02460892

 MMsINC code: MMs00709438
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1cccc1C(=O)NCCc1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C18H21N3OS/c1-2-3-12-21-15-8-5-4-7-14(15)20-17(21)10-11-19-18(22)16-9-6-13-23-16/h4-9,13H,2-3,10-12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=34.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.35678  SlogP: 4.13677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661582  Sterimol/B1: 2.48188  Sterimol/B2: 2.93413  Sterimol/B3: 4.20544
  Sterimol/B4: 9.40728  Sterimol/L: 17.5882 
 
 Surface and Volume Properties
  Accessible surface: 603.469  Positive charged surface: 350.712  Negative charged surface: 252.757  Volume: 323
  Hydrophobic surface: 511.949  Hydrophilic surface: 91.52
 
 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.