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CHEMDIV-ZINC02926827

 MMsINC code: MMs00892608
Type: Neutral
Formula: C21H17ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3ncnc(N(C)c4ccccc4)c3c2C)ccc1
InChI:   InChI=1/C21H17ClN4OS/c1-13-17-19(26(2)16-9-4-3-5-10-16)23-12-24-21(17)28-18(13)20(27)25-15-8-6-7-14(22)11-15/h3-12H,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.913 g/mol  logS: -7.63287  SlogP: 5.67332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117774  Sterimol/B1: 3.44845  Sterimol/B2: 4.65867  Sterimol/B3: 5.67441
  Sterimol/B4: 6.59755  Sterimol/L: 15.7553 
 
 Surface and Volume Properties
  Accessible surface: 630.452  Positive charged surface: 325.798  Negative charged surface: 303.246  Volume: 365
  Hydrophobic surface: 533.37  Hydrophilic surface: 97.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.