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CHEMDIV-ZINC06875193

 MMsINC code: MMs01050615
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C21H24N2O4S/c1-3-15-7-6-9-17(13-15)22-20(24)19(11-12-28(2,26)27)23-14-16-8-4-5-10-18(16)21(23)25/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.84593  SlogP: 2.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647515  Sterimol/B1: 3.3932  Sterimol/B2: 4.42444  Sterimol/B3: 5.92927
  Sterimol/B4: 6.55625  Sterimol/L: 17.7465 
 
 Surface and Volume Properties
  Accessible surface: 677.225  Positive charged surface: 394.036  Negative charged surface: 283.188  Volume: 373.5
  Hydrophobic surface: 531.343  Hydrophilic surface: 145.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.