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COMGENEX-ZINC06670532

 MMsINC code: MMs01177534
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C)C
InChI:   InChI=1/C17H20N4O4S/c1-11(2)9-20(10-15(22)19-17-18-8-12(3)26-17)16(23)13-4-6-14(7-5-13)21(24)25/h4-8,11H,9-10H2,1-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=162.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -4.72719  SlogP: 3.09662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675003  Sterimol/B1: 3.37171  Sterimol/B2: 3.72565  Sterimol/B3: 4.93939
  Sterimol/B4: 9.58309  Sterimol/L: 15.5745 
 
 Surface and Volume Properties
  Accessible surface: 624.497  Positive charged surface: 343.676  Negative charged surface: 280.821  Volume: 335.25
  Hydrophobic surface: 428.631  Hydrophilic surface: 195.866
 
 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.