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ENAMINE-ZINC02664420

 MMsINC code: MMs01284319
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C22H25N3O2S/c1-15-6-4-10-25(14-15)22(27)19(24-21(26)20-9-5-11-28-20)12-16-13-23-18-8-3-2-7-17(16)18/h2-3,5,7-9,11,13,15,19,23H,4,6,10,12,14H2,1H3,(H,24,26)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.47945  SlogP: 3.82897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174535  Sterimol/B1: 2.76954  Sterimol/B2: 5.62421  Sterimol/B3: 6.47455
  Sterimol/B4: 6.62224  Sterimol/L: 14.5911 
 
 Surface and Volume Properties
  Accessible surface: 637.688  Positive charged surface: 367.065  Negative charged surface: 267.279  Volume: 380.375
  Hydrophobic surface: 525.679  Hydrophilic surface: 112.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.