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OTAVA-ZINC01942395

 MMsINC code: MMs02571703
Type: Neutral
Formula: C20H22N4O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCN(CC1)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2S/c1-14-3-5-15(6-4-14)16-12-27-19-18(16)20(26)24(13-21-19)11-17(25)23-9-7-22(2)8-10-23/h3-6,12-13H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.96036  SlogP: 2.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539374  Sterimol/B1: 2.20916  Sterimol/B2: 3.40153  Sterimol/B3: 3.94788
  Sterimol/B4: 10.0249  Sterimol/L: 17.2543 
 
 Surface and Volume Properties
  Accessible surface: 639.347  Positive charged surface: 433.993  Negative charged surface: 205.354  Volume: 358.75
  Hydrophobic surface: 554.645  Hydrophilic surface: 84.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02571704
OTAVA-ZINC01942395