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ENAMINE-ZINC06657826

 MMsINC code: MMs01695016
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CCC(NC(=O)Cc1cc2CCCc2cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H25N3OS/c1-27-12-11-20(22-24-18-7-2-3-8-19(18)25-22)23-21(26)14-15-9-10-16-5-4-6-17(16)13-15/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,23,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.16657  SlogP: 4.30011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606825  Sterimol/B1: 2.57001  Sterimol/B2: 3.01209  Sterimol/B3: 4.57767
  Sterimol/B4: 10.0653  Sterimol/L: 18.7259 
 
 Surface and Volume Properties
  Accessible surface: 684.616  Positive charged surface: 441.934  Negative charged surface: 242.681  Volume: 376.75
  Hydrophobic surface: 577.367  Hydrophilic surface: 107.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.