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CHEMSTAR-ZINC04088942

 MMsINC code: MMs01101261
Type: Neutral
Formula: C27H31N3OS
SMILES:   S(CCNC(=O)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C27H31N3OS/c31-27(29-16-19-32-26-8-4-5-15-28-26)25-11-9-24(10-12-25)21-30-17-13-23(14-18-30)20-22-6-2-1-3-7-22/h1-12,15,23H,13-14,16-21H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.631 g/mol  logS: -6.04285  SlogP: 5.32477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638807  Sterimol/B1: 2.53904  Sterimol/B2: 4.56145  Sterimol/B3: 5.06616
  Sterimol/B4: 8.69261  Sterimol/L: 24.4097 
 
 Surface and Volume Properties
  Accessible surface: 804.789  Positive charged surface: 531.589  Negative charged surface: 273.199  Volume: 449.75
  Hydrophobic surface: 709.775  Hydrophilic surface: 95.014
 
 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


MMs01101262
CHEMSTAR-ZINC04088942