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CHEMDIV-ZINC06875183

 MMsINC code: MMs01050610
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1cc(OC)ccc1)C
InChI:   InChI=1/C21H24N2O5S/c1-28-17-8-5-6-15(12-17)13-22-20(24)19(10-11-29(2,26)27)23-14-16-7-3-4-9-18(16)21(23)25/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -3.85121  SlogP: 2.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076874  Sterimol/B1: 3.15487  Sterimol/B2: 5.13247  Sterimol/B3: 5.19524
  Sterimol/B4: 6.66634  Sterimol/L: 19.072 
 
 Surface and Volume Properties
  Accessible surface: 706.081  Positive charged surface: 427.254  Negative charged surface: 278.827  Volume: 384.375
  Hydrophobic surface: 562.984  Hydrophilic surface: 143.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.