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PUBCHEM-ZINC06381365

 MMsINC code: MMs03695736
Type: Neutral
Formula: C19H35ClN2O4S
SMILES:   ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1CC(SC)C(O)C(O)C1O)C
InChI:   InChI=1/C19H35ClN2O4S/c1-5-6-11-7-13(22(3)9-11)19(26)21-15(10(2)20)12-8-14(27-4)17(24)18(25)16(12)23/h10-18,23-25H,5-9H2,1-4H3,(H,21,26)/t10-,11+,12+,13+,14+,15-,16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.018 g/mol  logS: -3.34928  SlogP: 1.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133081  Sterimol/B1: 3.40945  Sterimol/B2: 3.7457  Sterimol/B3: 6.39377
  Sterimol/B4: 6.56522  Sterimol/L: 18.2138 
 
 Surface and Volume Properties
  Accessible surface: 682.998  Positive charged surface: 476.029  Negative charged surface: 206.969  Volume: 400.75
  Hydrophobic surface: 445.417  Hydrophilic surface: 237.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03695737
PUBCHEM-ZINC06381365