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PUBCHEM-ZINC05761592

 MMsINC code: MMs03374891
Type: Neutral
Formula: C17H27NO5S2
SMILES:   SC(=S)N(Cc1ccc(cc1)C(C)C)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C17H27NO5S2/c1-10(2)12-5-3-11(4-6-12)7-18(17(24)25)8-13(20)15(22)16(23)14(21)9-19/h3-6,10,13-16,19-23H,7-9H2,1-2H3,(H,24,25)/t13-,14-,15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.537 g/mol  logS: -4.433  SlogP: 0.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598432  Sterimol/B1: 2.35265  Sterimol/B2: 2.47506  Sterimol/B3: 5.20802
  Sterimol/B4: 8.35709  Sterimol/L: 18.2915 
 
 Surface and Volume Properties
  Accessible surface: 638.437  Positive charged surface: 369.422  Negative charged surface: 269.016  Volume: 362.125
  Hydrophobic surface: 313.223  Hydrophilic surface: 325.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.