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PUBCHEM-ZINC03872768

 MMsINC code: MMs03081467
Type: Neutral
Formula: C12H15N5O2S
SMILES:   S(=O)(=O)(NCCN=C(N)N)c1c2c(ccc1)cncc2
InChI:   InChI=1/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.351 g/mol  logS: -2.16314  SlogP: -0.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133953  Sterimol/B1: 2.55542  Sterimol/B2: 3.99204  Sterimol/B3: 4.2549
  Sterimol/B4: 7.3386  Sterimol/L: 14.125 
 
 Surface and Volume Properties
  Accessible surface: 503.137  Positive charged surface: 331.868  Negative charged surface: 162.667  Volume: 257.125
  Hydrophobic surface: 271.297  Hydrophilic surface: 231.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03081468
PUBCHEM-ZINC03872768