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ANALYTICONDISCOVERY-ZINC04259230

 MMsINC code: MMs00033820
Type: Neutral
Formula: C23H30N4O2S
SMILES:   s1cccc1CC(=O)N1CC2CC(C1)CN1C2=CC=C(NC2CCN(CC2)C)C1=O
InChI:   InChI=1/C23H30N4O2S/c1-25-8-6-18(7-9-25)24-20-4-5-21-17-11-16(14-27(21)23(20)29)13-26(15-17)22(28)12-19-3-2-10-30-19/h2-5,10,16-18,24H,6-9,11-15H2,1H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=97.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -3.20079  SlogP: 2.06267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110869  Sterimol/B1: 3.39264  Sterimol/B2: 4.8573  Sterimol/B3: 5.58086
  Sterimol/B4: 7.50894  Sterimol/L: 16.3718 
 
 Surface and Volume Properties
  Accessible surface: 651.405  Positive charged surface: 496.365  Negative charged surface: 155.04  Volume: 409.5
  Hydrophobic surface: 587.347  Hydrophilic surface: 64.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00033821
ANALYTICONDISCOVERY-ZINC04259230