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IFLAB-ZINC02712436

 MMsINC code: MMs01999410
Type: Neutral
Formula: C19H19N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)Nc2ccc(cc2)CC)nc1O)N
InChI:   InChI=1/C19H19N5O3S2/c1-2-11-5-7-12(8-6-11)21-14(25)10-29-19-23-16(20)15(18(27)24-19)22-17(26)13-4-3-9-28-13/h3-9H,2,10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)

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Potential Energy
Epot(MMFF94)=89.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.525 g/mol  logS: -6.65456  SlogP: 3.37137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113709  Sterimol/B1: 2.22005  Sterimol/B2: 3.71209  Sterimol/B3: 3.79578
  Sterimol/B4: 5.77828  Sterimol/L: 24.399 
 
 Surface and Volume Properties
  Accessible surface: 710.41  Positive charged surface: 405.471  Negative charged surface: 304.938  Volume: 377.25
  Hydrophobic surface: 426.386  Hydrophilic surface: 284.024
 
 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.