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ASINEX-ZINC02478869

 MMsINC code: MMs00272649
Type: Ionized
Formula: C16H14N5O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1ncn(n1)-c1ccccc1
InChI:   InChI=1/C16H15N5O3S2/c17-26(23,24)14-8-6-12(7-9-14)19-15(22)10-25-16-18-11-21(20-16)13-4-2-1-3-5-13/h1-9,11H,10H2,(H3,17,19,22,23,24)/p-1

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Potential Energy
Epot(MMFF94)=53.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.452 g/mol  logS: -5.57182  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293658  Sterimol/B1: 3.08393  Sterimol/B2: 3.29772  Sterimol/B3: 3.4355
  Sterimol/B4: 4.84879  Sterimol/L: 21.9479 
 
 Surface and Volume Properties
  Accessible surface: 634.363  Positive charged surface: 290.229  Negative charged surface: 344.134  Volume: 328.125
  Hydrophobic surface: 414.727  Hydrophilic surface: 219.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00272648
ASINEX-ZINC02478869