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ENAMINE-ZINC06558982

 MMsINC code: MMs01673781
Type: Neutral
Formula: C18H19ClN4O2S
SMILES:   Clc1cc(NC(=O)C(Nc2ncnc3sc(C)c(c23)C)C)ccc1OC
InChI:   InChI=1/C18H19ClN4O2S/c1-9-11(3)26-18-15(9)16(20-8-21-18)22-10(2)17(24)23-12-5-6-14(25-4)13(19)7-12/h5-8,10H,1-4H3,(H,23,24)(H,20,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=106.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.895 g/mol  logS: -6.24256  SlogP: 4.40924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338671  Sterimol/B1: 3.04091  Sterimol/B2: 3.21005  Sterimol/B3: 4.33366
  Sterimol/B4: 7.32772  Sterimol/L: 18.7079 
 
 Surface and Volume Properties
  Accessible surface: 639.311  Positive charged surface: 376.454  Negative charged surface: 257.448  Volume: 348.375
  Hydrophobic surface: 515.472  Hydrophilic surface: 123.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.