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IFLAB-ZINC02690213

 MMsINC code: MMs01993810
Type: Neutral
Formula: C22H23N5O3S
SMILES:   S=C1Nc2c([nH]c3c2cc(OC)cc3)C(=O)N1CCCCC(=O)NCc1cccnc1
InChI:   InChI=1/C22H23N5O3S/c1-30-15-7-8-17-16(11-15)19-20(25-17)21(29)27(22(31)26-19)10-3-2-6-18(28)24-13-14-5-4-9-23-12-14/h4-5,7-9,11-12,25H,2-3,6,10,13H2,1H3,(H,24,28)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -4.52786  SlogP: 3.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401561  Sterimol/B1: 3.01106  Sterimol/B2: 4.33878  Sterimol/B3: 5.03536
  Sterimol/B4: 6.03185  Sterimol/L: 24.0889 
 
 Surface and Volume Properties
  Accessible surface: 744.683  Positive charged surface: 494.717  Negative charged surface: 243.738  Volume: 404.75
  Hydrophobic surface: 516.535  Hydrophilic surface: 228.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.