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IFLAB-ZINC05146593

 MMsINC code: MMs02072529
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)NCCN1CCOCC1
InChI:   InChI=1/C19H22N4O2S/c24-18(20-6-7-22-8-10-25-11-9-22)12-16-14-26-19-21-17(13-23(16)19)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=98.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.03654  SlogP: 2.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441554  Sterimol/B1: 2.4179  Sterimol/B2: 2.88363  Sterimol/B3: 4.03432
  Sterimol/B4: 9.66409  Sterimol/L: 18.8645 
 
 Surface and Volume Properties
  Accessible surface: 655.346  Positive charged surface: 432.23  Negative charged surface: 223.116  Volume: 349.875
  Hydrophobic surface: 561.875  Hydrophilic surface: 93.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02072530
IFLAB-ZINC05146593