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CHEMDIV-ZINC06721101

 MMsINC code: MMs01000622
Type: Neutral
Formula: C22H25N5OS
SMILES:   S1c2n(NC(C1C(=O)NCC(C)C)c1ccc(cc1)C)c(nn2)-c1ccccc1
InChI:   InChI=1/C22H25N5OS/c1-14(2)13-23-21(28)19-18(16-11-9-15(3)10-12-16)26-27-20(24-25-22(27)29-19)17-7-5-4-6-8-17/h4-12,14,18-19,26H,13H2,1-3H3,(H,23,28)/t18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -7.17746  SlogP: 3.88032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190288  Sterimol/B1: 2.11692  Sterimol/B2: 3.46054  Sterimol/B3: 6.26349
  Sterimol/B4: 10.7753  Sterimol/L: 16.5666 
 
 Surface and Volume Properties
  Accessible surface: 682.331  Positive charged surface: 392.17  Negative charged surface: 290.162  Volume: 393.125
  Hydrophobic surface: 524.258  Hydrophilic surface: 158.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.