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CHEMDIV-ZINC06935335

 MMsINC code: MMs01064477
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C21H24N2O4S/c1-14-12-16-13-17(10-11-19(16)23(14)21(24)15-6-5-7-15)28(25,26)22-18-8-3-4-9-20(18)27-2/h3-4,8-11,13-15,22H,5-7,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.52836  SlogP: 3.57367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180706  Sterimol/B1: 2.55196  Sterimol/B2: 4.17462  Sterimol/B3: 5.51675
  Sterimol/B4: 8.21842  Sterimol/L: 14.1798 
 
 Surface and Volume Properties
  Accessible surface: 640.147  Positive charged surface: 311.253  Negative charged surface: 185.996  Volume: 367.125
  Hydrophobic surface: 512.854  Hydrophilic surface: 127.293
 
 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.