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PUBCHEM-ZINC06224570

 MMsINC code: MMs03619582
Type: Neutral
Formula: C17H25N3O2S2
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1sccc1)C(=O)NC(CC)C
InChI:   InChI=1/C17H25N3O2S2/c1-3-12(2)18-15(21)13-11-24-17(19-13)6-8-20(9-7-17)16(22)14-5-4-10-23-14/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3,(H,18,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=74.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -3.77645  SlogP: 2.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864989  Sterimol/B1: 2.95797  Sterimol/B2: 4.06411  Sterimol/B3: 5.73734
  Sterimol/B4: 6.21084  Sterimol/L: 17.5617 
 
 Surface and Volume Properties
  Accessible surface: 616.1  Positive charged surface: 378.627  Negative charged surface: 237.472  Volume: 344.625
  Hydrophobic surface: 463.177  Hydrophilic surface: 152.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.