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PHARMEK-ZINC01823205

 MMsINC code: MMs02622578
Type: Ionized
Formula: C12H19BrN3OS+
SMILES:   Brc1cc(CSCCNC(=[NH2+])N)c(OCC)cc1
InChI:   InChI=1/C12H18BrN3OS/c1-2-17-11-4-3-10(13)7-9(11)8-18-6-5-16-12(14)15/h3-4,7H,2,5-6,8H2,1H3,(H4,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.274 g/mol  logS: -4.11445  SlogP: 1.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484371  Sterimol/B1: 2.2675  Sterimol/B2: 3.22341  Sterimol/B3: 3.30174
  Sterimol/B4: 10.4404  Sterimol/L: 16.0496 
 
 Surface and Volume Properties
  Accessible surface: 582.487  Positive charged surface: 373.644  Negative charged surface: 208.843  Volume: 288
  Hydrophobic surface: 374.371  Hydrophilic surface: 208.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02622577
PHARMEK-ZINC01823205