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NCID-ZINC05553134

 MMsINC code: MMs02474769
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-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8285 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: 0.18749  Sterimol/B1: 4.78574  Sterimol/B2: 5.11921  Sterimol/B3: 5.95369
  Sterimol/B4: 6.50835  Sterimol/L: 16.7665 
 
 Surface and Volume Properties
  Accessible surface: 643.027  Positive charged surface: 407.314  Negative charged surface: 235.713  Volume: 364
  Hydrophobic surface: 490.453  Hydrophilic surface: 152.574
 
 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.