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CHEMDIV-ZINC04359311

 MMsINC code: MMs00934511
Type: Neutral
Formula: C20H22ClN3O3S
SMILES:   Clc1c2nc(sc2ccc1)N(C(=O)c1cc(OC)c(OC)cc1)CCN(C)C
InChI:   InChI=1/C20H22ClN3O3S/c1-23(2)10-11-24(20-22-18-14(21)6-5-7-17(18)28-20)19(25)13-8-9-15(26-3)16(12-13)27-4/h5-9,12H,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -5.26867  SlogP: 4.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284255  Sterimol/B1: 2.40487  Sterimol/B2: 2.4757  Sterimol/B3: 3.86343
  Sterimol/B4: 11.3692  Sterimol/L: 18.1459 
 
 Surface and Volume Properties
  Accessible surface: 657.923  Positive charged surface: 450.1  Negative charged surface: 207.823  Volume: 378.125
  Hydrophobic surface: 591.065  Hydrophilic surface: 66.858
 
 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.