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IFLAB-ZINC04941618

 MMsINC code: MMs02068785
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC2CCCCCC2)C1
InChI:   InChI=1/C20H24N4O2S/c25-19(21-14-8-4-1-2-5-9-14)20(26)22-18-16-12-27-13-17(16)23-24(18)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=137.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -5.45183  SlogP: 3.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397934  Sterimol/B1: 2.55469  Sterimol/B2: 3.10923  Sterimol/B3: 3.22179
  Sterimol/B4: 10.8771  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 652.567  Positive charged surface: 409.699  Negative charged surface: 242.868  Volume: 362.75
  Hydrophobic surface: 505.028  Hydrophilic surface: 147.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.