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CHEMDIV-ZINC06749421

 MMsINC code: MMs01012121
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N(Cc2ccccc2)C)cc1C
InChI:   InChI=1/C21H22N4O2S/c1-4-19-22-24(13-20(26)23(3)12-15-8-6-5-7-9-15)21(27)17-11-18-16(25(17)19)10-14(2)28-18/h5-11H,4,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.48424  SlogP: 3.96362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725341  Sterimol/B1: 2.3874  Sterimol/B2: 2.84777  Sterimol/B3: 5.41525
  Sterimol/B4: 7.5413  Sterimol/L: 18.7003 
 
 Surface and Volume Properties
  Accessible surface: 665.401  Positive charged surface: 401.204  Negative charged surface: 264.197  Volume: 375
  Hydrophobic surface: 559.687  Hydrophilic surface: 105.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.