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KEYORGANICS-ZINC01388522

 MMsINC code: MMs02097989
Type: Neutral
Formula: C18H20ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2c3ncn(c3cc(C)c2C)C(C)C)cc1
InChI:   InChI=1/C18H20ClN3O2S/c1-11(2)22-10-20-18-16(22)9-12(3)13(4)17(18)21-25(23,24)15-7-5-14(19)6-8-15/h5-11,21H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.896 g/mol  logS: -5.38353  SlogP: 4.78374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138421  Sterimol/B1: 2.55601  Sterimol/B2: 3.39672  Sterimol/B3: 5.10483
  Sterimol/B4: 8.79602  Sterimol/L: 13.3312 
 
 Surface and Volume Properties
  Accessible surface: 590.676  Positive charged surface: 302.539  Negative charged surface: 288.137  Volume: 336.625
  Hydrophobic surface: 482.327  Hydrophilic surface: 108.349
 
 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.