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IFLAB-ZINC02712422

 MMsINC code: MMs01999399
Type: Neutral
Formula: C19H17N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)N2CCc3c2cccc3)nc1O)N
InChI:   InChI=1/C19H17N5O3S2/c20-16-15(21-17(26)13-6-3-9-28-13)18(27)23-19(22-16)29-10-14(25)24-8-7-11-4-1-2-5-12(11)24/h1-6,9H,7-8,10H2,(H,21,26)(H3,20,22,23,27)

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Potential Energy
Epot(MMFF94)=102.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.509 g/mol  logS: -5.7433  SlogP: 2.75957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220679  Sterimol/B1: 2.55581  Sterimol/B2: 3.0121  Sterimol/B3: 3.94147
  Sterimol/B4: 8.73032  Sterimol/L: 19.6333 
 
 Surface and Volume Properties
  Accessible surface: 663.994  Positive charged surface: 364.688  Negative charged surface: 299.306  Volume: 366.5
  Hydrophobic surface: 416.684  Hydrophilic surface: 247.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.