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IFLAB-ZINC02722981

 MMsINC code: MMs02002239
Type: Neutral
Formula: C21H17N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCC1Oc2c(OC1)cccc2
InChI:   InChI=1/C21H17N3O4S/c1-12-5-4-8-24-18(12)23-20-14(21(24)26)9-17(29-20)19(25)22-10-13-11-27-15-6-2-3-7-16(15)28-13/h2-9,13H,10-11H2,1H3,(H,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=82.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -5.33764  SlogP: 3.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181151  Sterimol/B1: 2.29355  Sterimol/B2: 2.4507  Sterimol/B3: 3.86781
  Sterimol/B4: 8.00708  Sterimol/L: 20.0233 
 
 Surface and Volume Properties
  Accessible surface: 662.99  Positive charged surface: 369.357  Negative charged surface: 293.632  Volume: 359.625
  Hydrophobic surface: 552.996  Hydrophilic surface: 109.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.