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COMGENEX-ZINC04795805

 MMsINC code: MMs01161616
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)C(CCCC)CC
InChI:   InChI=1/C17H27N3O2S/c1-3-5-6-14(4-2)16(22)20(11-13-7-8-13)12-15(21)19-17-18-9-10-23-17/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,18,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.22541  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125402  Sterimol/B1: 3.44216  Sterimol/B2: 3.8547  Sterimol/B3: 6.83846
  Sterimol/B4: 7.96968  Sterimol/L: 14.7396 
 
 Surface and Volume Properties
  Accessible surface: 631.463  Positive charged surface: 423.625  Negative charged surface: 207.837  Volume: 339.5
  Hydrophobic surface: 459.024  Hydrophilic surface: 172.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.