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IBS-ZINC00623240

 MMsINC code: MMs01755486
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   ClC=1C=Cc2n(C=1)c(NC(=O)c1ccc(cc1)C)c(n2)-c1sccc1
InChI:   InChI=1/C19H14ClN3OS/c1-12-4-6-13(7-5-12)19(24)22-18-17(15-3-2-10-25-15)21-16-9-8-14(20)11-23(16)18/h2-11H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.86 g/mol  logS: -6.21945  SlogP: 5.34522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025169  Sterimol/B1: 2.42605  Sterimol/B2: 3.53285  Sterimol/B3: 6.81457
  Sterimol/B4: 7.60412  Sterimol/L: 15.2528 
 
 Surface and Volume Properties
  Accessible surface: 596.37  Positive charged surface: 267.245  Negative charged surface: 329.126  Volume: 328.75
  Hydrophobic surface: 554.526  Hydrophilic surface: 41.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.