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CHEMDIV-ZINC06804093

 MMsINC code: MMs01031275
Type: Neutral
Formula: C20H26N2O2S
SMILES:   S(=O)(=O)(NC1CCCCC1Nc1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C20H26N2O2S/c1-15-12-13-18(16(2)14-15)21-19-10-6-7-11-20(19)22-25(23,24)17-8-4-3-5-9-17/h3-5,8-9,12-14,19-22H,6-7,10-11H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.40397  SlogP: 4.00504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094316  Sterimol/B1: 2.77305  Sterimol/B2: 4.70606  Sterimol/B3: 4.86594
  Sterimol/B4: 5.80063  Sterimol/L: 17.6958 
 
 Surface and Volume Properties
  Accessible surface: 610.01  Positive charged surface: 367.517  Negative charged surface: 242.494  Volume: 351.125
  Hydrophobic surface: 538.142  Hydrophilic surface: 71.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.