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NCID-ZINC01627741

 MMsINC code: MMs02273747
Type: Neutral
Formula: C20H23N3O6S
SMILES:   S(=O)(=O)(N(CCC(=O)NC(C)C)C(O)=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C20H23N3O6S/c1-14(2)21-18(24)12-13-23(20(26)27)30(28,29)17-10-8-16(9-11-17)22-19(25)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.485 g/mol  logS: -4.04746  SlogP: 2.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484346  Sterimol/B1: 3.16754  Sterimol/B2: 3.54072  Sterimol/B3: 5.06493
  Sterimol/B4: 9.10909  Sterimol/L: 18.9119 
 
 Surface and Volume Properties
  Accessible surface: 697.056  Positive charged surface: 383.805  Negative charged surface: 313.25  Volume: 386.5
  Hydrophobic surface: 451.163  Hydrophilic surface: 245.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.