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IFLAB-ZINC00956600

 MMsINC code: MMs01982351
Type: Neutral
Formula: C20H20ClN3OS2
SMILES:   Clc1cccc(NC(=O)CSc2ncnc3sc4CC(CCc4c23)C)c1C
InChI:   InChI=1/C20H20ClN3OS2/c1-11-6-7-13-16(8-11)27-20-18(13)19(22-10-23-20)26-9-17(25)24-15-5-3-4-14(21)12(15)2/h3-5,10-11H,6-9H2,1-2H3,(H,24,25)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=91.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.985 g/mol  logS: -8.38055  SlogP: 5.50866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022835  Sterimol/B1: 2.35535  Sterimol/B2: 3.80305  Sterimol/B3: 5.47734
  Sterimol/B4: 6.36734  Sterimol/L: 19.099 
 
 Surface and Volume Properties
  Accessible surface: 660.707  Positive charged surface: 389.691  Negative charged surface: 265.881  Volume: 373
  Hydrophobic surface: 519.723  Hydrophilic surface: 140.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.