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PUBCHEM-ZINC03716134

 MMsINC code: MMs03055403
Type: Neutral
Formula: C12H15N3O2S
SMILES:   S(=O)(=O)(CC)c1ccc(cc1-c1[nH]nc(N)c1)C
InChI:   InChI=1/C12H15N3O2S/c1-3-18(16,17)11-5-4-8(2)6-9(11)10-7-12(13)15-14-10/h4-7H,3H2,1-2H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -3.19006  SlogP: 1.76092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113965  Sterimol/B1: 2.53774  Sterimol/B2: 2.86042  Sterimol/B3: 4.34061
  Sterimol/B4: 7.57104  Sterimol/L: 11.7963 
 
 Surface and Volume Properties
  Accessible surface: 466.004  Positive charged surface: 280.951  Negative charged surface: 185.054  Volume: 240.375
  Hydrophobic surface: 276.738  Hydrophilic surface: 189.266
 
 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: no related molecules available.