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CHEMDIV-ZINC04224429

 MMsINC code: MMs00932605
Type: Neutral
Formula: C21H20ClN3OS
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C21H20ClN3OS/c1-2-17(14-6-4-3-5-7-14)21(26)23-20-18-12-27-13-19(18)24-25(20)16-10-8-15(22)9-11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -6.57355  SlogP: 5.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112192  Sterimol/B1: 2.49111  Sterimol/B2: 3.55437  Sterimol/B3: 5.66232
  Sterimol/B4: 9.76136  Sterimol/L: 15.7708 
 
 Surface and Volume Properties
  Accessible surface: 644.001  Positive charged surface: 331.181  Negative charged surface: 312.82  Volume: 366.375
  Hydrophobic surface: 531.666  Hydrophilic surface: 112.335
 
 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.