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ASINEX-ZINC00804747

 MMsINC code: MMs00172059
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H26N2O3S/c1-17(18-8-4-2-5-9-18)16-21(24)22-19-10-12-20(13-11-19)27(25,26)23-14-6-3-7-15-23/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.48119  SlogP: 3.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390766  Sterimol/B1: 2.34792  Sterimol/B2: 4.18504  Sterimol/B3: 4.30759
  Sterimol/B4: 5.47643  Sterimol/L: 21.2526 
 
 Surface and Volume Properties
  Accessible surface: 662.627  Positive charged surface: 419.984  Negative charged surface: 242.643  Volume: 368.625
  Hydrophobic surface: 556.171  Hydrophilic surface: 106.456
 
 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.