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CHEMDIV-ZINC04933671

 MMsINC code: MMs00970386
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)C)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C21H23N3O4S/c1-14-11-16-5-3-4-6-19(16)24(14)21(26)13-23(2)29(27,28)17-8-9-18-15(12-17)7-10-20(25)22-18/h3-6,8-9,12,14H,7,10-11,13H2,1-2H3,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.96784  SlogP: 2.16954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11027  Sterimol/B1: 2.89382  Sterimol/B2: 3.18007  Sterimol/B3: 4.77043
  Sterimol/B4: 8.51076  Sterimol/L: 15.7343 
 
 Surface and Volume Properties
  Accessible surface: 601.182  Positive charged surface: 367.647  Negative charged surface: 233.535  Volume: 372
  Hydrophobic surface: 451.43  Hydrophilic surface: 149.752
 
 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.