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KEYORGANICS-ZINC03104396

 MMsINC code: MMs02112156
Type: Neutral
Formula: C19H21NO3S2
SMILES:   S(C(C(=O)NCCSc1ccccc1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C19H21NO3S2/c1-14(25-17-11-7-6-10-16(17)19(22)23-2)18(21)20-12-13-24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -6.10353  SlogP: 3.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543806  Sterimol/B1: 1.969  Sterimol/B2: 2.97865  Sterimol/B3: 4.56577
  Sterimol/B4: 8.86999  Sterimol/L: 20.5921 
 
 Surface and Volume Properties
  Accessible surface: 667.261  Positive charged surface: 408.072  Negative charged surface: 259.189  Volume: 355.125
  Hydrophobic surface: 533.02  Hydrophilic surface: 134.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.