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ENAMINE-ZINC03344733

 MMsINC code: MMs01385441
Type: Neutral
Formula: C25H25N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCC(CC1)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H25N3OS/c29-24-23-21(20-9-5-2-6-10-20)17-30-25(23)27-22(26-24)16-28-13-11-19(12-14-28)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=93.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -7.25226  SlogP: 5.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497063  Sterimol/B1: 2.61363  Sterimol/B2: 2.88291  Sterimol/B3: 4.75978
  Sterimol/B4: 8.34022  Sterimol/L: 20.2329 
 
 Surface and Volume Properties
  Accessible surface: 690.725  Positive charged surface: 423.299  Negative charged surface: 267.426  Volume: 404.25
  Hydrophobic surface: 626.1  Hydrophilic surface: 64.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01385442
ENAMINE-ZINC03344733