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IFLAB-ZINC04568935

 MMsINC code: MMs02059560
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C20H23N3O4S/c1-15-9-11-16(12-10-15)22-20(25)19(24)21-14-17-6-5-13-23(17)28(26,27)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -4.49374  SlogP: 1.90302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316401  Sterimol/B1: 2.99247  Sterimol/B2: 4.43694  Sterimol/B3: 5.49653
  Sterimol/B4: 6.07978  Sterimol/L: 19.069 
 
 Surface and Volume Properties
  Accessible surface: 666.641  Positive charged surface: 393.499  Negative charged surface: 273.143  Volume: 368.375
  Hydrophobic surface: 525.415  Hydrophilic surface: 141.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.