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COMGENEX-ZINC00325500

 MMsINC code: MMs01123212
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCC1CCCC1
InChI:   InChI=1/C17H27N3O2S/c1-3-13(2)20(12-15(21)19-17-18-10-11-23-17)16(22)9-8-14-6-4-5-7-14/h10-11,13-14H,3-9,12H2,1-2H3,(H,18,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.6643  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101674  Sterimol/B1: 2.53788  Sterimol/B2: 3.02003  Sterimol/B3: 4.92164
  Sterimol/B4: 9.9241  Sterimol/L: 17.1258 
 
 Surface and Volume Properties
  Accessible surface: 614.42  Positive charged surface: 431.237  Negative charged surface: 183.184  Volume: 337.375
  Hydrophobic surface: 491.985  Hydrophilic surface: 122.435
 
 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.