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PUBCHEM-ZINC03735684

 MMsINC code: MMs03063626
Type: Ionized
Formula: C18H25BrN2OS+2
SMILES:   Brc1cc(C([NH+]2CCC[NH2+]CC2)c2ccsc2)c(OCC)cc1
InChI:   InChI=1/C18H23BrN2OS/c1-2-22-17-5-4-15(19)12-16(17)18(14-6-11-23-13-14)21-9-3-7-20-8-10-21/h4-6,11-13,18,20H,2-3,7-10H2,1H3/p+2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.381 g/mol  logS: -4.21473  SlogP: 1.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304305  Sterimol/B1: 2.30036  Sterimol/B2: 4.62292  Sterimol/B3: 7.34515
  Sterimol/B4: 8.06073  Sterimol/L: 13.2798 
 
 Surface and Volume Properties
  Accessible surface: 608.886  Positive charged surface: 374.713  Negative charged surface: 234.173  Volume: 359.75
  Hydrophobic surface: 525.559  Hydrophilic surface: 83.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03063625
PUBCHEM-ZINC03735684