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NCID-ZINC05553137

MMsINC code: MMs02474772

Type: Neutral
Formula: C18H28ClN3OS
SMILES:   Clc1ccccc1C(SCC)C\C(=N/NC(=O)N)\CCCCCC
InChI:   InChI=1/C18H28ClN3OS/c1-3-5-6-7-10-14(21-22-18(20)23)13-17(24-4-2)15-11-8-9-12-16(15)19/h8-9,11-12,17H,3-7,10,13H2,1-2H3,(H3,20,22,23)/b21-14+/t17-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.961 g/mol  logS: -6.22157  SlogP: 5.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131333  Sterimol/B1: 3.1957  Sterimol/B2: 4.38525  Sterimol/B3: 6.53769
  Sterimol/B4: 7.24148  Sterimol/L: 17.081 
 
 Surface and Volume Properties
  Accessible surface: 667.961  Positive charged surface: 418.508  Negative charged surface: 249.452  Volume: 367
  Hydrophobic surface: 497.577  Hydrophilic surface: 170.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.