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IBS-ZINC01085100

 MMsINC code: MMs01760815
Type: Ionized
Formula: C15H15N2O5S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=N\C1CCS(=O)(=O)C1
InChI:   InChI=1/C15H15N2O5S2/c16-24(20,21)14-4-1-11(2-5-14)15-6-3-13(22-15)9-17-12-7-8-23(18,19)10-12/h1-6,9,12H,7-8,10H2,(H-,16,20,21)/q-1/b17-9+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -4.34529  SlogP: 1.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344247  Sterimol/B1: 3.13211  Sterimol/B2: 3.6787  Sterimol/B3: 4.3287
  Sterimol/B4: 6.25326  Sterimol/L: 17.6314 
 
 Surface and Volume Properties
  Accessible surface: 595.326  Positive charged surface: 289.244  Negative charged surface: 306.082  Volume: 303.25
  Hydrophobic surface: 395.942  Hydrophilic surface: 199.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01760814
IBS-ZINC01085100