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LOPAC-ZINC04475237

 MMsINC code: MMs02126330
Type: Neutral
Formula: C12H15N5O2S
SMILES:   S(ONCCNC(N)=N)(=O)c1c2c(ccc1)cncc2
InChI:   InChI=1/C12H15N5O2S/c13-12(14)16-6-7-17-19-20(18)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.351 g/mol  logS: -2.56718  SlogP: 0.26167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018611  Sterimol/B1: 2.55155  Sterimol/B2: 2.92979  Sterimol/B3: 3.54778
  Sterimol/B4: 7.11965  Sterimol/L: 17.8552 
 
 Surface and Volume Properties
  Accessible surface: 533.28  Positive charged surface: 363.504  Negative charged surface: 158.705  Volume: 261.75
  Hydrophobic surface: 305.27  Hydrophilic surface: 228.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02126331
LOPAC-ZINC04475237