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ENAMINE-ZINC06553497

 MMsINC code: MMs01673130
Type: Neutral
Formula: C22H23N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)N1CCc3c1cccc3)cccc2
InChI:   InChI=1/C22H23N3OS/c26-21(25-14-11-16-5-1-3-7-19(16)25)15-24-12-9-17(10-13-24)22-23-18-6-2-4-8-20(18)27-22/h1-8,17H,9-15H2

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Potential Energy
Epot(MMFF94)=105.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -4.33598  SlogP: 4.06497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289076  Sterimol/B1: 2.94231  Sterimol/B2: 3.32742  Sterimol/B3: 3.3865
  Sterimol/B4: 6.33539  Sterimol/L: 20.4609 
 
 Surface and Volume Properties
  Accessible surface: 649.362  Positive charged surface: 417.725  Negative charged surface: 231.637  Volume: 362.5
  Hydrophobic surface: 597.36  Hydrophilic surface: 52.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01673131
ENAMINE-ZINC06553497