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ENAMINE-ZINC03361015

 MMsINC code: MMs01395872
Type: Neutral
Formula: C10H16N2O2S
SMILES:   S(=O)(=O)(NCCN(C)C)c1ccccc1
InChI:   InChI=1/C10H16N2O2S/c1-12(2)9-8-11-15(13,14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.316 g/mol  logS: -1.12075  SlogP: 0.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102509  Sterimol/B1: 3.46862  Sterimol/B2: 3.7914  Sterimol/B3: 3.87265
  Sterimol/B4: 5.16559  Sterimol/L: 12.8579 
 
 Surface and Volume Properties
  Accessible surface: 447.088  Positive charged surface: 301.04  Negative charged surface: 146.049  Volume: 217
  Hydrophobic surface: 360.028  Hydrophilic surface: 87.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01395873
ENAMINE-ZINC03361015