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CHEMDIV-ZINC05108682

 MMsINC code: MMs00989772
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(C(=O)NC(CCc2ccccc2)C)C)cc1
InChI:   InChI=1/C22H24N4O2S/c1-14(9-10-17-7-5-4-6-8-17)23-21(27)15(2)26-22(28)19-13-20-18(11-12-29-20)25(19)16(3)24-26/h4-8,11-15H,9-10H2,1-3H3,(H,23,27)/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.99273  SlogP: 3.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075988  Sterimol/B1: 2.00818  Sterimol/B2: 4.15803  Sterimol/B3: 4.982
  Sterimol/B4: 7.10814  Sterimol/L: 21.0328 
 
 Surface and Volume Properties
  Accessible surface: 688.094  Positive charged surface: 377.507  Negative charged surface: 310.588  Volume: 389
  Hydrophobic surface: 572.093  Hydrophilic surface: 116.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.