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ENAMINE-ZINC05635202

 MMsINC code: MMs01629401
Type: Neutral
Formula: C17H27N3O3S2
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1ncc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H27N3O3S2/c1-12-6-5-7-15(13(12)2)19-16(21)11-24-17-9-8-14(10-18-17)25(22,23)20(3)4/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,19,21)/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.553 g/mol  logS: -3.73366  SlogP: 2.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554877  Sterimol/B1: 3.08714  Sterimol/B2: 4.03566  Sterimol/B3: 4.86773
  Sterimol/B4: 5.33235  Sterimol/L: 19.3917 
 
 Surface and Volume Properties
  Accessible surface: 653.449  Positive charged surface: 454.039  Negative charged surface: 199.41  Volume: 360
  Hydrophobic surface: 478.735  Hydrophilic surface: 174.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.