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PUBCHEM-ZINC03724043

 MMsINC code: MMs03057346
Type: Neutral
Formula: C17H21BrN2OS
SMILES:   Brc1cc(C(N2CCNCC2)c2ccsc2)c(OCC)cc1
InChI:   InChI=1/C17H21BrN2OS/c1-2-21-16-4-3-14(18)11-15(16)17(13-5-10-22-12-13)20-8-6-19-7-9-20/h3-5,10-12,17,19H,2,6-9H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.338 g/mol  logS: -4.06174  SlogP: 3.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249964  Sterimol/B1: 2.41009  Sterimol/B2: 4.81544  Sterimol/B3: 7.03476
  Sterimol/B4: 7.54972  Sterimol/L: 13.3697 
 
 Surface and Volume Properties
  Accessible surface: 575  Positive charged surface: 335.4  Negative charged surface: 239.599  Volume: 329.875
  Hydrophobic surface: 520.562  Hydrophilic surface: 54.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03057347
PUBCHEM-ZINC03724043