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CHEMDIV-ZINC05009244

 MMsINC code: MMs00978587
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OC(C)C)=O)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-12(2)27-21(26)13-7-9-14(10-8-13)24-11-16(25)18(19(24)22)20-23-15-5-3-4-6-17(15)28-20/h3-10,12H,11,22H2,1-2H3

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Potential Energy
Epot(MMFF94)=101.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.44174  SlogP: 3.5781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298775  Sterimol/B1: 2.17157  Sterimol/B2: 3.45776  Sterimol/B3: 5.52925
  Sterimol/B4: 6.03946  Sterimol/L: 21.6877 
 
 Surface and Volume Properties
  Accessible surface: 669.616  Positive charged surface: 398.632  Negative charged surface: 270.984  Volume: 362.75
  Hydrophobic surface: 481.036  Hydrophilic surface: 188.58
 
 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.