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NCID-ZINC01717727

 MMsINC code: MMs02343165
Type: Neutral
Formula: C20H25NO3S
SMILES:   S(=O)(=O)(N1CCCCC1)C(C(O)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO3S/c1-20(22,18-13-7-3-8-14-18)19(17-11-5-2-6-12-17)25(23,24)21-15-9-4-10-16-21/h2-3,5-8,11-14,19,22H,4,9-10,15-16H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.49 g/mol  logS: -3.8892  SlogP: 3.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176555  Sterimol/B1: 1.969  Sterimol/B2: 3.40921  Sterimol/B3: 4.89961
  Sterimol/B4: 8.93027  Sterimol/L: 15.1183 
 
 Surface and Volume Properties
  Accessible surface: 555.692  Positive charged surface: 363.054  Negative charged surface: 192.638  Volume: 342.75
  Hydrophobic surface: 485.167  Hydrophilic surface: 70.525
 
 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.