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PUBCHEM-ZINC00983127

 MMsINC code: MMs02749003
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)NCC1OCCC1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-6-3-4-7-18(16)15-23(28(2,25)26)19-11-9-17(10-12-19)21(24)22-14-20-8-5-13-27-20/h3-4,6-7,9-12,20H,5,8,13-15H2,1-2H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.38141  SlogP: 3.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658913  Sterimol/B1: 2.48104  Sterimol/B2: 2.91243  Sterimol/B3: 4.89928
  Sterimol/B4: 6.83556  Sterimol/L: 19.532 
 
 Surface and Volume Properties
  Accessible surface: 649.527  Positive charged surface: 407.368  Negative charged surface: 242.159  Volume: 379.25
  Hydrophobic surface: 533.437  Hydrophilic surface: 116.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.