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PUBCHEM-ZINC03724165

 MMsINC code: MMs03057383
Type: Ionized
Formula: C20H23BrN2OS+2
SMILES:   Brc1cc(C([NH+]2CC[NH2+]CC2)c2c3c(sc2)cccc3)c(OC)cc1
InChI:   InChI=1/C20H21BrN2OS/c1-24-18-7-6-14(21)12-16(18)20(23-10-8-22-9-11-23)17-13-25-19-5-3-2-4-15(17)19/h2-7,12-13,20,22H,8-11H2,1H3/p+2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.387 g/mol  logS: -5.53243  SlogP: 2.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397367  Sterimol/B1: 2.838  Sterimol/B2: 4.73548  Sterimol/B3: 8.03679
  Sterimol/B4: 8.60474  Sterimol/L: 12.0311 
 
 Surface and Volume Properties
  Accessible surface: 616.965  Positive charged surface: 382.955  Negative charged surface: 232.355  Volume: 373.625
  Hydrophobic surface: 548.228  Hydrophilic surface: 68.737
 
 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:


MMs03057382
PUBCHEM-ZINC03724165