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IBS-ZINC05425532

 MMsINC code: MMs01946200
Type: Neutral
Formula: C23H22N4OS
SMILES:   S(CCC(NC(=O)c1ccc(cc1)-c1ccccc1)c1n2c(nn1)C=CC=C2)C
InChI:   InChI=1/C23H22N4OS/c1-29-16-14-20(22-26-25-21-9-5-6-15-27(21)22)24-23(28)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-13,15,20H,14,16H2,1H3,(H,24,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=95.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -5.97588  SlogP: 4.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585083  Sterimol/B1: 2.41338  Sterimol/B2: 2.97057  Sterimol/B3: 4.66231
  Sterimol/B4: 11.0232  Sterimol/L: 19.6108 
 
 Surface and Volume Properties
  Accessible surface: 703.658  Positive charged surface: 343.259  Negative charged surface: 348.885  Volume: 389.375
  Hydrophobic surface: 600.539  Hydrophilic surface: 103.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.