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PUBCHEM-ZINC06778095

 MMsINC code: MMs03858390
Type: Neutral
Formula: C19H30N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CC(C)C)C(=O)NCCCCCC
InChI:   InChI=1/C19H30N2O2S2/c1-4-5-6-7-10-20-18(22)15-13-25-17(12-14(2)3)21(15)19(23)16-9-8-11-24-16/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3,(H,20,22)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=83.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.593 g/mol  logS: -6.05977  SlogP: 4.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074737  Sterimol/B1: 3.60607  Sterimol/B2: 4.90898  Sterimol/B3: 4.95307
  Sterimol/B4: 8.53808  Sterimol/L: 18.2403 
 
 Surface and Volume Properties
  Accessible surface: 673.404  Positive charged surface: 450.645  Negative charged surface: 222.759  Volume: 379
  Hydrophobic surface: 533.669  Hydrophilic surface: 139.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.