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CHEMDIV-ZINC06942853

 MMsINC code: MMs01066799
Type: Neutral
Formula: C17H31N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCC(CC1)C)N1CCCC1
InChI:   InChI=1/C17H31N3O3S/c1-14-6-8-16(9-7-14)18-17(21)15-5-4-12-20(13-15)24(22,23)19-10-2-3-11-19/h14-16H,2-13H2,1H3,(H,18,21)/t14-,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.519 g/mol  logS: -2.26762  SlogP: 1.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455882  Sterimol/B1: 3.30082  Sterimol/B2: 3.35126  Sterimol/B3: 4.38036
  Sterimol/B4: 6.73199  Sterimol/L: 18.7477 
 
 Surface and Volume Properties
  Accessible surface: 620.543  Positive charged surface: 473.764  Negative charged surface: 146.778  Volume: 346.875
  Hydrophobic surface: 514.66  Hydrophilic surface: 105.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.