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NCID-ZINC04775695

 MMsINC code: MMs02404220
Type: Ionized
Formula: C12H10N3O3S-
SMILES:   SCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C12H11N3O3S/c16-11(15-10(6-19)12(17)18)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,19H,6H2,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -2.22788  SlogP: -0.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314732  Sterimol/B1: 2.99235  Sterimol/B2: 3.05665  Sterimol/B3: 4.00696
  Sterimol/B4: 5.07976  Sterimol/L: 14.2124 
 
 Surface and Volume Properties
  Accessible surface: 468.692  Positive charged surface: 233.101  Negative charged surface: 235.591  Volume: 238.25
  Hydrophobic surface: 254.538  Hydrophilic surface: 214.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02404219
NCID-ZINC04775695