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ENAMINE-ZINC07238832

 MMsINC code: MMs01724473
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C21H23N3O3S/c25-21(12-7-16-15-22-20-6-2-1-5-19(16)20)23-17-8-10-18(11-9-17)28(26,27)24-13-3-4-14-24/h1-2,5-6,8-11,15,22H,3-4,7,12-14H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.0541  SlogP: 3.52367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375403  Sterimol/B1: 2.54247  Sterimol/B2: 3.60127  Sterimol/B3: 4.18339
  Sterimol/B4: 7.04943  Sterimol/L: 20.5852 
 
 Surface and Volume Properties
  Accessible surface: 672.485  Positive charged surface: 420.744  Negative charged surface: 247.48  Volume: 370.25
  Hydrophobic surface: 525.264  Hydrophilic surface: 147.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.