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PUBCHEM-ZINC03703937

 MMsINC code: MMs03050257
Type: Ionized
Formula: C17H21BrNO2S+
SMILES:   Brc1sc(cc1)C1[NH2+]CCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C17H20BrNO2S/c1-3-20-13-9-11-7-8-19-17(15-5-6-16(18)22-15)12(11)10-14(13)21-4-2/h5-6,9-10,17,19H,3-4,7-8H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.33 g/mol  logS: -5.01626  SlogP: 3.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983473  Sterimol/B1: 3.91424  Sterimol/B2: 4.83255  Sterimol/B3: 4.95352
  Sterimol/B4: 7.54684  Sterimol/L: 14.7759 
 
 Surface and Volume Properties
  Accessible surface: 615.17  Positive charged surface: 387.219  Negative charged surface: 227.951  Volume: 332.375
  Hydrophobic surface: 527.71  Hydrophilic surface: 87.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03050256
PUBCHEM-ZINC03703937