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IFLAB-ZINC02712432

 MMsINC code: MMs01999407
Type: Neutral
Formula: C19H19N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)Nc2ccc(cc2C)C)nc1O)N
InChI:   InChI=1/C19H19N5O3S2/c1-10-5-6-12(11(2)8-10)21-14(25)9-29-19-23-16(20)15(18(27)24-19)22-17(26)13-4-3-7-28-13/h3-8H,9H2,1-2H3,(H,21,25)(H,22,26)(H3,20,23,24,27)

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Potential Energy
Epot(MMFF94)=96.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.525 g/mol  logS: -6.29981  SlogP: 3.42584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168036  Sterimol/B1: 3.03893  Sterimol/B2: 3.50155  Sterimol/B3: 4.94799
  Sterimol/B4: 5.22596  Sterimol/L: 23.1876 
 
 Surface and Volume Properties
  Accessible surface: 705.485  Positive charged surface: 396.582  Negative charged surface: 308.903  Volume: 373.875
  Hydrophobic surface: 452.858  Hydrophilic surface: 252.627
 
 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.