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CHEMDIV-ZINC04759978

 MMsINC code: MMs00947979
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NC(CC)C
InChI:   InChI=1/C21H26N2O4S/c1-6-12(2)22-20(24)18-13-10-15(26-4)16(27-5)11-14(13)21(25)23(3)19(18)17-8-7-9-28-17/h7-12,18-19H,6H2,1-5H3,(H,22,24)/t12-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.18754  SlogP: 3.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385905  Sterimol/B1: 4.10887  Sterimol/B2: 6.0349  Sterimol/B3: 6.10051
  Sterimol/B4: 6.22058  Sterimol/L: 14.1847 
 
 Surface and Volume Properties
  Accessible surface: 650.745  Positive charged surface: 468.548  Negative charged surface: 182.197  Volume: 385
  Hydrophobic surface: 549.44  Hydrophilic surface: 101.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.