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CHEMDIV-ZINC06798872

 MMsINC code: MMs01027242
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(c1c2c([nH]c1C(=O)NCC1OCCC1)cc(OC)cc2)c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-25-14-9-10-17-18(12-14)23-19(20(17)27-16-7-3-2-4-8-16)21(24)22-13-15-6-5-11-26-15/h2-4,7-10,12,15,23H,5-6,11,13H2,1H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.56449  SlogP: 4.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574248  Sterimol/B1: 2.36366  Sterimol/B2: 3.75321  Sterimol/B3: 4.6122
  Sterimol/B4: 11.4105  Sterimol/L: 17.1571 
 
 Surface and Volume Properties
  Accessible surface: 666.147  Positive charged surface: 443.493  Negative charged surface: 219.887  Volume: 361.625
  Hydrophobic surface: 594.481  Hydrophilic surface: 71.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.