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IBS-ZINC02291955

 MMsINC code: MMs01825263
Type: Ionized
Formula: C19H13N4O4S2-
SMILES:   s1cc(nc1/C(=C\Nc1ccc(S(=O)([O-])=[NH])cc1)/C#N)-c1cc2OCOc2cc
1
InChI:   InChI=1/C19H13N4O4S2/c20-8-13(9-22-14-2-4-15(5-3-14)29(21,24)25)19-23-16(10-28-19)12-1-6-17-18(7-12)27-11-26-17/h1-7,9-10,22H,11H2,(H-,21,24,25)/q-1/b13-9-

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Potential Energy
Epot(MMFF94)=67.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.469 g/mol  logS: -4.9115  SlogP: 3.48698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024956  Sterimol/B1: 3.25606  Sterimol/B2: 3.29453  Sterimol/B3: 5.66553
  Sterimol/B4: 8.91681  Sterimol/L: 16.1131 
 
 Surface and Volume Properties
  Accessible surface: 650.84  Positive charged surface: 286.434  Negative charged surface: 364.406  Volume: 358.375
  Hydrophobic surface: 408.565  Hydrophilic surface: 242.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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MMs01825262
IBS-ZINC02291955