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IFLAB-ZINC04359322

 MMsINC code: MMs02047419
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1c2nc(sc2ccc1)N(C(=O)c1cc2OCCOc2cc1)CCN(C)C
InChI:   InChI=1/C20H20ClN3O3S/c1-23(2)8-9-24(20-22-18-14(21)4-3-5-17(18)28-20)19(25)13-6-7-15-16(12-13)27-11-10-26-15/h3-7,12H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.41751  SlogP: 3.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285852  Sterimol/B1: 2.43998  Sterimol/B2: 2.44642  Sterimol/B3: 3.8997
  Sterimol/B4: 10.6797  Sterimol/L: 18.3594 
 
 Surface and Volume Properties
  Accessible surface: 637.861  Positive charged surface: 414.577  Negative charged surface: 223.284  Volume: 366.75
  Hydrophobic surface: 567.388  Hydrophilic surface: 70.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.