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CHEMDIV-ZINC06840931

 MMsINC code: MMs01045842
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1C(OCC)=O
InChI:   InChI=1/C21H21N3O4S/c1-3-28-21(27)13-8-4-5-9-14(13)22-18(25)17-12(2)16-19(29-17)23-15-10-6-7-11-24(15)20(16)26/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=84.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.47709  SlogP: 4.15522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250955  Sterimol/B1: 2.54655  Sterimol/B2: 2.56322  Sterimol/B3: 3.80579
  Sterimol/B4: 9.70646  Sterimol/L: 18.2252 
 
 Surface and Volume Properties
  Accessible surface: 675.581  Positive charged surface: 436.833  Negative charged surface: 238.747  Volume: 373.625
  Hydrophobic surface: 553.371  Hydrophilic surface: 122.21
 
 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.