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PUBCHEM-ZINC00434910

 MMsINC code: MMs02683163
Type: Ionized
Formula: C14H10N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C14H11N3O4S/c15-8-10(14(16)18)7-11-3-6-13(21-11)9-1-4-12(5-2-9)22(17,19)20/h1-7H,(H4,16,17,18,19,20)/p-1/b10-7+

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Potential Energy
Epot(MMFF94)=27.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -4.92753  SlogP: 1.31048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151922  Sterimol/B1: 2.91341  Sterimol/B2: 3.50888  Sterimol/B3: 3.78325
  Sterimol/B4: 5.72518  Sterimol/L: 16.1667 
 
 Surface and Volume Properties
  Accessible surface: 523.231  Positive charged surface: 233.549  Negative charged surface: 289.682  Volume: 268.375
  Hydrophobic surface: 259.379  Hydrophilic surface: 263.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02683162
PUBCHEM-ZINC00434910