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ASINEX-ZINC04848400

 MMsINC code: MMs00378784
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C21H28N4O3S/c1-16(2)10-11-22-19(27)15-25(14-17-6-4-3-5-7-17)20(28)9-8-18(26)24-21-23-12-13-29-21/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,22,27)(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.38865  SlogP: 3.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278154  Sterimol/B1: 2.71899  Sterimol/B2: 3.03144  Sterimol/B3: 3.49751
  Sterimol/B4: 10.4882  Sterimol/L: 21.6723 
 
 Surface and Volume Properties
  Accessible surface: 734.516  Positive charged surface: 480.24  Negative charged surface: 254.277  Volume: 405.125
  Hydrophobic surface: 547.18  Hydrophilic surface: 187.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.