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COMGENEX-ZINC00325441

 MMsINC code: MMs01123191
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CCC)C
InChI:   InChI=1/C15H23N3O2S/c1-3-8-18(14(20)12-6-4-5-7-12)9-13(19)17-15-16-11(2)10-21-15/h10,12H,3-9H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=56.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.30659  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828044  Sterimol/B1: 2.25702  Sterimol/B2: 3.31931  Sterimol/B3: 3.5815
  Sterimol/B4: 10.0473  Sterimol/L: 15.1591 
 
 Surface and Volume Properties
  Accessible surface: 568.806  Positive charged surface: 390.717  Negative charged surface: 178.089  Volume: 302.375
  Hydrophobic surface: 463.979  Hydrophilic surface: 104.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.