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PHARMEK-ZINC01823205

 MMsINC code: MMs02622577
Type: Neutral
Formula: C12H18BrN3OS
SMILES:   Brc1cc(CSCCNC(N)=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.85984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.266 g/mol  logS: -4.13884  SlogP: 2.83047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543206  Sterimol/B1: 2.26382  Sterimol/B2: 3.08846  Sterimol/B3: 3.7564
  Sterimol/B4: 10.2619  Sterimol/L: 15.9583 
 
 Surface and Volume Properties
  Accessible surface: 572.339  Positive charged surface: 345.863  Negative charged surface: 226.477  Volume: 280.375
  Hydrophobic surface: 367.242  Hydrophilic surface: 205.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02622578
PHARMEK-ZINC01823205