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CHEMDIV-ZINC05190278

 MMsINC code: MMs00994816
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1cccc1C(NC(=O)C(N1Cc2c(cccc2)C1=O)CCSC)C
InChI:   InChI=1/C19H22N2O2S2/c1-13(17-8-5-10-25-17)20-18(22)16(9-11-24-2)21-12-14-6-3-4-7-15(14)19(21)23/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,20,22)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -4.81542  SlogP: 4.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105168  Sterimol/B1: 1.969  Sterimol/B2: 3.73597  Sterimol/B3: 6.03692
  Sterimol/B4: 8.49728  Sterimol/L: 16.9661 
 
 Surface and Volume Properties
  Accessible surface: 651.939  Positive charged surface: 358.681  Negative charged surface: 293.258  Volume: 353.625
  Hydrophobic surface: 541.524  Hydrophilic surface: 110.415
 
 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.