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CHEMDIV-ZINC06803967

 MMsINC code: MMs01031134
Type: Neutral
Formula: C20H22N4O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H22N4O2S/c1-23-16-6-10-27-18(16)11-17(23)20(26)24-8-4-15(5-9-24)19(25)22-13-14-3-2-7-21-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -2.37559  SlogP: 3.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372957  Sterimol/B1: 3.07854  Sterimol/B2: 3.88303  Sterimol/B3: 4.41002
  Sterimol/B4: 6.88697  Sterimol/L: 17.9143 
 
 Surface and Volume Properties
  Accessible surface: 644.405  Positive charged surface: 427.485  Negative charged surface: 216.92  Volume: 360.25
  Hydrophobic surface: 554.568  Hydrophilic surface: 89.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.