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ENAMINE-ZINC03258711

 MMsINC code: MMs01335309
Type: Neutral
Formula: C21H16ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(CCC3)c2C#N)cc1
InChI:   InChI=1/C21H16ClN3O3S2/c22-13-8-10-14(11-9-13)30(27,28)25-18-6-2-1-4-16(18)20(26)24-21-17(12-23)15-5-3-7-19(15)29-21/h1-2,4,6,8-11,25H,3,5,7H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=110.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.962 g/mol  logS: -6.64053  SlogP: 4.81492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109954  Sterimol/B1: 2.36196  Sterimol/B2: 5.10102  Sterimol/B3: 5.28806
  Sterimol/B4: 9.05811  Sterimol/L: 16.1115 
 
 Surface and Volume Properties
  Accessible surface: 675.571  Positive charged surface: 331.71  Negative charged surface: 343.861  Volume: 385.375
  Hydrophobic surface: 516.714  Hydrophilic surface: 158.857
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.