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IFLAB-ZINC02712469

 MMsINC code: MMs01999427
Type: Neutral
Formula: C19H19N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)NCCc2ccccc2)nc1O)N
InChI:   InChI=1/C19H19N5O3S2/c20-16-15(22-17(26)13-7-4-10-28-13)18(27)24-19(23-16)29-11-14(25)21-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,21,25)(H,22,26)(H3,20,23,24,27)

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Potential Energy
Epot(MMFF94)=75.2715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.525 g/mol  logS: -5.67093  SlogP: 2.52917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228434  Sterimol/B1: 3.43018  Sterimol/B2: 3.78728  Sterimol/B3: 3.82245
  Sterimol/B4: 5.48375  Sterimol/L: 24.4874 
 
 Surface and Volume Properties
  Accessible surface: 729.372  Positive charged surface: 403.918  Negative charged surface: 325.454  Volume: 378
  Hydrophobic surface: 455.945  Hydrophilic surface: 273.427
 
 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.