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ENAMINE-ZINC03455594

 MMsINC code: MMs01453734
Type: Neutral
Formula: C18H26ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N(CC(C)C)CC(C)C)n1N
InChI:   InChI=1/C18H26ClN5OS/c1-12(2)9-23(10-13(3)4)16(25)11-26-18-22-21-17(24(18)20)14-6-5-7-15(19)8-14/h5-8,12-13H,9-11,20H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.959 g/mol  logS: -6.53448  SlogP: 3.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380614  Sterimol/B1: 2.23286  Sterimol/B2: 3.42989  Sterimol/B3: 4.00844
  Sterimol/B4: 8.1761  Sterimol/L: 19.412 
 
 Surface and Volume Properties
  Accessible surface: 668.666  Positive charged surface: 366.758  Negative charged surface: 301.908  Volume: 373.25
  Hydrophobic surface: 444.551  Hydrophilic surface: 224.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.