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NCID-ZINC04429498

 MMsINC code: MMs02387516
Type: Neutral
Formula: C12H19N3O2S
SMILES:   S(=O)(=O)(N\N=C(\C(C)(C)C)/C)c1ccc(N)cc1
InChI:   InChI=1/C12H19N3O2S/c1-9(12(2,3)4)14-15-18(16,17)11-7-5-10(13)6-8-11/h5-8,15H,13H2,1-4H3/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.38445  SlogP: 1.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147496  Sterimol/B1: 1.97882  Sterimol/B2: 4.01138  Sterimol/B3: 4.20779
  Sterimol/B4: 7.22185  Sterimol/L: 13.5582 
 
 Surface and Volume Properties
  Accessible surface: 491.765  Positive charged surface: 286.462  Negative charged surface: 205.303  Volume: 253.5
  Hydrophobic surface: 309.19  Hydrophilic surface: 182.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.