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CHEMDIV-ZINC06798873

 MMsINC code: MMs01027243
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3808 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: 0.0814366  Sterimol/B1: 2.3265  Sterimol/B2: 3.6356  Sterimol/B3: 4.81035
  Sterimol/B4: 10.9465  Sterimol/L: 17.4898 
 
 Surface and Volume Properties
  Accessible surface: 664.291  Positive charged surface: 441.707  Negative charged surface: 219.817  Volume: 359.75
  Hydrophobic surface: 594.026  Hydrophilic surface: 70.265
 
 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.