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ENAMINE-ZINC03279961

 MMsINC code: MMs01347380
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   S1CCN=C1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CCC1
InChI:   InChI=1/C18H25N3O3S2/c1-18(2,3)13-6-8-14(9-7-13)26(23,24)21-11-4-5-15(21)16(22)20-17-19-10-12-25-17/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -5.72173  SlogP: 2.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875239  Sterimol/B1: 3.60568  Sterimol/B2: 4.20642  Sterimol/B3: 4.49928
  Sterimol/B4: 7.86621  Sterimol/L: 16.9111 
 
 Surface and Volume Properties
  Accessible surface: 637.78  Positive charged surface: 426.137  Negative charged surface: 211.642  Volume: 361.25
  Hydrophobic surface: 457.442  Hydrophilic surface: 180.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.