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CHEMDIV-ZINC04790155

 MMsINC code: MMs00955762
Type: Neutral
Formula: C23H21N5O3S
SMILES:   s1c2c(NC(=O)N(Cc3ccc(cc3)C(=O)N3CCN(CC3)c3ncccc3)C2=O)cc1
InChI:   InChI=1/C23H21N5O3S/c29-21(27-12-10-26(11-13-27)19-3-1-2-9-24-19)17-6-4-16(5-7-17)15-28-22(30)20-18(8-14-32-20)25-23(28)31/h1-9,14H,10-13,15H2,(H,25,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.519 g/mol  logS: -4.37033  SlogP: 3.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549315  Sterimol/B1: 4.43913  Sterimol/B2: 4.51544  Sterimol/B3: 4.63049
  Sterimol/B4: 4.84772  Sterimol/L: 21.354 
 
 Surface and Volume Properties
  Accessible surface: 694.491  Positive charged surface: 425.392  Negative charged surface: 269.099  Volume: 399.75
  Hydrophobic surface: 545.403  Hydrophilic surface: 149.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.