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CHEMDIV-ZINC06749455

 MMsINC code: MMs01012164
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccccc2C)cc1C
InChI:   InChI=1/C21H22N4O2S/c1-4-19-23-24(12-20(26)22-11-15-8-6-5-7-13(15)2)21(27)17-10-18-16(25(17)19)9-14(3)28-18/h5-10H,4,11-12H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.06415  SlogP: 3.92984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288928  Sterimol/B1: 2.40453  Sterimol/B2: 2.96941  Sterimol/B3: 3.94942
  Sterimol/B4: 8.45481  Sterimol/L: 20.8644 
 
 Surface and Volume Properties
  Accessible surface: 683.413  Positive charged surface: 394.523  Negative charged surface: 288.89  Volume: 374
  Hydrophobic surface: 559.068  Hydrophilic surface: 124.345
 
 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.