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PUBCHEM-ZINC06259421

 MMsINC code: MMs03644391
Type: Neutral
Formula: C23H35N3O2S
SMILES:   S=C(N(Cc1ccccc1OC)CCN1CCOCC1)NCCC=1CCCCC=1
InChI:   InChI=1/C23H35N3O2S/c1-27-22-10-6-5-9-21(22)19-26(14-13-25-15-17-28-18-16-25)23(29)24-12-11-20-7-3-2-4-8-20/h5-7,9-10H,2-4,8,11-19H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.618 g/mol  logS: -4.92692  SlogP: 3.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549276  Sterimol/B1: 2.86635  Sterimol/B2: 4.45229  Sterimol/B3: 4.61903
  Sterimol/B4: 8.90603  Sterimol/L: 18.5656 
 
 Surface and Volume Properties
  Accessible surface: 720.523  Positive charged surface: 543.192  Negative charged surface: 177.331  Volume: 427.5
  Hydrophobic surface: 635.601  Hydrophilic surface: 84.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03644392
PUBCHEM-ZINC06259421