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CHEMBRIDGE-ZINC00315733

 MMsINC code: MMs00607535
Type: Neutral
Formula: C13H15N3O4S
SMILES:   S=C(NC(=O)c1ccc([N+](=O)[O-])cc1)NCC1OCCC1
InChI:   InChI=1/C13H15N3O4S/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(21)14-8-11-2-1-7-20-11/h3-6,11H,1-2,7-8H2,(H2,14,15,17,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -4.47975  SlogP: 1.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191673  Sterimol/B1: 2.86313  Sterimol/B2: 3.30409  Sterimol/B3: 3.67196
  Sterimol/B4: 5.57452  Sterimol/L: 18.4643 
 
 Surface and Volume Properties
  Accessible surface: 535.684  Positive charged surface: 293.998  Negative charged surface: 241.687  Volume: 268.75
  Hydrophobic surface: 333.299  Hydrophilic surface: 202.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.