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OTAVA-ZINC00630755

 MMsINC code: MMs02555624
Type: Neutral
Formula: C23H30N2O4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NCC1OCCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H30N2O4S/c1-23(2,3)19-10-12-21(13-11-19)30(27,28)25-15-17-6-8-18(9-7-17)22(26)24-16-20-5-4-14-29-20/h6-13,20,25H,4-5,14-16H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.569 g/mol  logS: -5.85149  SlogP: 3.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282698  Sterimol/B1: 3.53077  Sterimol/B2: 4.09037  Sterimol/B3: 4.26024
  Sterimol/B4: 5.17013  Sterimol/L: 23.4864 
 
 Surface and Volume Properties
  Accessible surface: 753.302  Positive charged surface: 477.288  Negative charged surface: 276.015  Volume: 416.125
  Hydrophobic surface: 563.105  Hydrophilic surface: 190.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.