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IFLAB-ZINC04569384

 MMsINC code: MMs02059746
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)NCC1N(S(=O)(=O)c2c(cc(cc2C)C)C)CCC1
InChI:   InChI=1/C21H25ClN2O3S/c1-14-11-15(2)20(16(3)12-14)28(26,27)24-10-4-5-19(24)13-23-21(25)17-6-8-18(22)9-7-17/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -5.32044  SlogP: 3.84836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116587  Sterimol/B1: 3.28032  Sterimol/B2: 4.59529  Sterimol/B3: 4.88126
  Sterimol/B4: 5.60999  Sterimol/L: 18.7987 
 
 Surface and Volume Properties
  Accessible surface: 645.958  Positive charged surface: 349.784  Negative charged surface: 296.173  Volume: 387.5
  Hydrophobic surface: 579.825  Hydrophilic surface: 66.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.