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CHEMDIV-ZINC02722964

 MMsINC code: MMs00886807
Type: Neutral
Formula: C21H17N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H17N3O4S/c1-3-28-21(27)13-6-8-14(9-7-13)22-18(25)16-11-15-19(29-16)23-17-12(2)5-4-10-24(17)20(15)26/h4-11H,3H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=87.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -5.8265  SlogP: 4.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820736  Sterimol/B1: 2.5345  Sterimol/B2: 3.44805  Sterimol/B3: 3.52188
  Sterimol/B4: 5.59955  Sterimol/L: 23.027 
 
 Surface and Volume Properties
  Accessible surface: 674.513  Positive charged surface: 368.948  Negative charged surface: 305.565  Volume: 362.75
  Hydrophobic surface: 519.528  Hydrophilic surface: 154.985
 
 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.