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OTAVA-ZINC02846193

 MMsINC code: MMs02580160
Type: Ionized
Formula: C10H11N6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nc([nH]n1)N
InChI:   InChI=1/C10H12N6O3S2/c11-9-14-10(16-15-9)20-5-8(17)13-6-1-3-7(4-2-6)21(12,18)19/h1-4H,5H2,(H6,11,12,13,14,15,16,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.369 g/mol  logS: -4.17657  SlogP: 0.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283863  Sterimol/B1: 2.69197  Sterimol/B2: 2.97073  Sterimol/B3: 3.14344
  Sterimol/B4: 4.85605  Sterimol/L: 18.9002 
 
 Surface and Volume Properties
  Accessible surface: 537.49  Positive charged surface: 265.472  Negative charged surface: 272.018  Volume: 258.375
  Hydrophobic surface: 182.532  Hydrophilic surface: 354.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02580159
OTAVA-ZINC02846193