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IFLAB-ZINC04072601

 MMsINC code: MMs02012912
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CC(CC2)C)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-5-15-11(6-9)13(8-20)17(23-15)21-16(22)12-7-10(18)3-4-14(12)19/h3-4,7,9H,2,5-6H2,1H3,(H,21,22)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.74342  SlogP: 5.30362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132394  Sterimol/B1: 2.79071  Sterimol/B2: 3.10717  Sterimol/B3: 4.50771
  Sterimol/B4: 5.9341  Sterimol/L: 17.357 
 
 Surface and Volume Properties
  Accessible surface: 573.529  Positive charged surface: 277.231  Negative charged surface: 296.297  Volume: 315.5
  Hydrophobic surface: 463.362  Hydrophilic surface: 110.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.