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CHEMDIV-ZINC06866568

 MMsINC code: MMs01048554
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C21H24N2O3S/c1-14-12-18-13-19(10-11-20(18)23(14)21(24)17-8-9-17)27(25,26)22-15(2)16-6-4-3-5-7-16/h3-7,10-11,13-15,17,22H,8-9,12H2,1-2H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.23401  SlogP: 3.50917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141472  Sterimol/B1: 2.82051  Sterimol/B2: 4.35981  Sterimol/B3: 5.53793
  Sterimol/B4: 6.70467  Sterimol/L: 16.0161 
 
 Surface and Volume Properties
  Accessible surface: 638.178  Positive charged surface: 370.414  Negative charged surface: 267.764  Volume: 367.875
  Hydrophobic surface: 471.949  Hydrophilic surface: 166.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.