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CHEMBLOCK-ZINC00069724

 MMsINC code: MMs00493619
Type: Neutral
Formula: C12H13N3O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C12H13N3O5S/c1-6-9(11(16)20-3)10(13-12(17)14(6)2)7-4-5-8(21-7)15(18)19/h4-5,10H,1-3H3,(H,13,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.318 g/mol  logS: -3.31973  SlogP: 1.8949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168577  Sterimol/B1: 3.09555  Sterimol/B2: 4.53054  Sterimol/B3: 4.7513
  Sterimol/B4: 6.12329  Sterimol/L: 13.3375 
 
 Surface and Volume Properties
  Accessible surface: 490.925  Positive charged surface: 287.298  Negative charged surface: 203.627  Volume: 256.75
  Hydrophobic surface: 320.85  Hydrophilic surface: 170.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.