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IFLAB-ZINC02712427

 MMsINC code: MMs01999403
Type: Neutral
Formula: C18H17N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)Nc2cc(ccc2)C)nc1O)N
InChI:   InChI=1/C18H17N5O3S2/c1-10-4-2-5-11(8-10)20-13(24)9-28-18-22-15(19)14(17(26)23-18)21-16(25)12-6-3-7-27-12/h2-8H,9H2,1H3,(H,20,24)(H,21,25)(H3,19,22,23,26)

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Potential Energy
Epot(MMFF94)=90.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.498 g/mol  logS: -6.13934  SlogP: 3.11742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963169  Sterimol/B1: 2.29893  Sterimol/B2: 2.33574  Sterimol/B3: 3.4858
  Sterimol/B4: 7.4926  Sterimol/L: 22.4871 
 
 Surface and Volume Properties
  Accessible surface: 682.37  Positive charged surface: 379.543  Negative charged surface: 302.826  Volume: 359.375
  Hydrophobic surface: 422.87  Hydrophilic surface: 259.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.