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MAYBRIDGE-ZINC04382061

MMsINC code: MMs02173082

Type: Neutral
Formula: C15H22Cl2N3S+
SMILES:   Clc1cc(NC(=S)NC2CCC[NH+](C2)CCC)ccc1Cl
InChI:   InChI=1/C15H21Cl2N3S/c1-2-7-20-8-3-4-12(10-20)19-15(21)18-11-5-6-13(16)14(17)9-11/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,19,21)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.334 g/mol  logS: -5.06827  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034985  Sterimol/B1: 2.41791  Sterimol/B2: 3.74446  Sterimol/B3: 3.81417
  Sterimol/B4: 6.35745  Sterimol/L: 19.8524 
 
 Surface and Volume Properties
  Accessible surface: 611.824  Positive charged surface: 348.464  Negative charged surface: 263.36  Volume: 327.75
  Hydrophobic surface: 485.379  Hydrophilic surface: 126.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02173083
MAYBRIDGE-ZINC04382061