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CHEMSTAR-ZINC04121958

 MMsINC code: MMs01106904
Type: Neutral
Formula: C24H23ClN4O3S2
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccc(OC)cc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C24H23ClN4O3S2/c1-32-18-7-4-16(5-8-18)22(30)27-24(33)26-17-6-9-20(19(25)15-17)28-10-12-29(13-11-28)23(31)21-3-2-14-34-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,33)

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Potential Energy
Epot(MMFF94)=252.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.058 g/mol  logS: -7.32043  SlogP: 4.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022218  Sterimol/B1: 3.47765  Sterimol/B2: 4.17434  Sterimol/B3: 5.29796
  Sterimol/B4: 5.72403  Sterimol/L: 24.1589 
 
 Surface and Volume Properties
  Accessible surface: 786.141  Positive charged surface: 441.372  Negative charged surface: 344.769  Volume: 449
  Hydrophobic surface: 623.687  Hydrophilic surface: 162.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.