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ENAMINE-ZINC02659930

 MMsINC code: MMs01281506
Type: Neutral
Formula: C14H13N3O4S
SMILES:   s1c2c(nc1NC(=O)COC(=O)C1NC(=O)CC1)cccc2
InChI:   InChI=1/C14H13N3O4S/c18-11-6-5-9(15-11)13(20)21-7-12(19)17-14-16-8-3-1-2-4-10(8)22-14/h1-4,9H,5-7H2,(H,15,18)(H,16,17,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -3.68709  SlogP: 1.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167449  Sterimol/B1: 2.92337  Sterimol/B2: 3.04278  Sterimol/B3: 3.60949
  Sterimol/B4: 4.24428  Sterimol/L: 19.4441 
 
 Surface and Volume Properties
  Accessible surface: 559.086  Positive charged surface: 327.961  Negative charged surface: 231.125  Volume: 272.125
  Hydrophobic surface: 354.504  Hydrophilic surface: 204.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.