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NCID-ZINC01675018

 MMsINC code: MMs02310393
Type: Neutral
Formula: C8H13N3O2S
SMILES:   S(=O)(=O)(NCCN)c1ccc(N)cc1
InChI:   InChI=1/C8H13N3O2S/c9-5-6-11-14(12,13)8-3-1-7(10)2-4-8/h1-4,11H,5-6,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -0.6351  SlogP: -0.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116316  Sterimol/B1: 2.29822  Sterimol/B2: 4.33326  Sterimol/B3: 4.38308
  Sterimol/B4: 4.89501  Sterimol/L: 12.5295 
 
 Surface and Volume Properties
  Accessible surface: 412.701  Positive charged surface: 264.309  Negative charged surface: 148.391  Volume: 191.125
  Hydrophobic surface: 199.475  Hydrophilic surface: 213.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02310394
NCID-ZINC01675018