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CHEMDIV-ZINC02924822

 MMsINC code: MMs00892075
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)N(Cc3ccccc3)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-16(25)21-9-17(26)23(3)10-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=69.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.42766  SlogP: 2.52174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594248  Sterimol/B1: 2.96923  Sterimol/B2: 3.89864  Sterimol/B3: 4.1451
  Sterimol/B4: 7.2631  Sterimol/L: 19.3336 
 
 Surface and Volume Properties
  Accessible surface: 674.534  Positive charged surface: 422.04  Negative charged surface: 252.494  Volume: 373.25
  Hydrophobic surface: 532.325  Hydrophilic surface: 142.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.