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IBS-ZINC04351465

 MMsINC code: MMs01885497
Type: Ionized
Formula: C12H10N3O4S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1ccccc1O
InChI:   InChI=1/C12H11N3O4S/c16-8-4-2-1-3-7(8)6-13-15-12-14-11(19)9(20-12)5-10(17)18/h1-4,6,9,16H,5H2,(H,17,18)(H,14,15,19)/p-1/b13-6+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=9.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -3.22527  SlogP: -0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240846  Sterimol/B1: 2.92637  Sterimol/B2: 3.12666  Sterimol/B3: 3.65019
  Sterimol/B4: 4.73972  Sterimol/L: 16.5532 
 
 Surface and Volume Properties
  Accessible surface: 493.355  Positive charged surface: 237.02  Negative charged surface: 256.335  Volume: 242.5
  Hydrophobic surface: 228.145  Hydrophilic surface: 265.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs01885496
IBS-ZINC04351465