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COMGENEX-ZINC04753400

 MMsINC code: MMs01157804
Type: Neutral
Formula: C15H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CCCOCC
InChI:   InChI=1/C15H25N3O3S/c1-4-21-8-5-7-18(14(20)10-12(2)3)11-13(19)17-15-16-6-9-22-15/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=50.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.449 g/mol  logS: -3.03611  SlogP: 2.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869454  Sterimol/B1: 2.1541  Sterimol/B2: 3.23637  Sterimol/B3: 4.0287
  Sterimol/B4: 10.1035  Sterimol/L: 17.7539 
 
 Surface and Volume Properties
  Accessible surface: 628.42  Positive charged surface: 449.481  Negative charged surface: 178.939  Volume: 322.5
  Hydrophobic surface: 468.255  Hydrophilic surface: 160.165
 
 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.