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COMGENEX-ZINC06838650

 MMsINC code: MMs01216619
Type: Neutral
Formula: C15H17N3O4S2
SMILES:   s1c(nnc1SCC(OCC)=O)NC(=O)COCc1ccccc1
InChI:   InChI=1/C15H17N3O4S2/c1-2-22-13(20)10-23-15-18-17-14(24-15)16-12(19)9-21-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=67.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.45 g/mol  logS: -5.79424  SlogP: 2.615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205369  Sterimol/B1: 2.84179  Sterimol/B2: 3.61721  Sterimol/B3: 3.6188
  Sterimol/B4: 7.9424  Sterimol/L: 21.4334 
 
 Surface and Volume Properties
  Accessible surface: 670.913  Positive charged surface: 388.948  Negative charged surface: 281.966  Volume: 323
  Hydrophobic surface: 451.557  Hydrophilic surface: 219.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.