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COMGENEX-ZINC04955581

 MMsINC code: MMs01171871
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CCCOCC
InChI:   InChI=1/C14H21N3O3S/c1-2-20-8-3-7-17(13(19)11-4-5-11)10-12(18)16-14-15-6-9-21-14/h6,9,11H,2-5,7-8,10H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=52.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.1054  SlogP: 1.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657871  Sterimol/B1: 2.24315  Sterimol/B2: 3.24953  Sterimol/B3: 3.93753
  Sterimol/B4: 8.58997  Sterimol/L: 17.7853 
 
 Surface and Volume Properties
  Accessible surface: 592.056  Positive charged surface: 411.103  Negative charged surface: 180.953  Volume: 298.25
  Hydrophobic surface: 428.24  Hydrophilic surface: 163.816
 
 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: no related molecules available.