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PUBCHEM-ZINC00687333

 MMsINC code: MMs02727652
Type: Neutral
Formula: C21H22ClN5O2S
SMILES:   Clc1ccccc1NC(=O)CSc1nnc(n1CC)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C21H22ClN5O2S/c1-3-27-18(12-23-20(29)15-8-6-7-14(2)11-15)25-26-21(27)30-13-19(28)24-17-10-5-4-9-16(17)22/h4-11H,3,12-13H2,1-2H3,(H,23,29)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.959 g/mol  logS: -6.77823  SlogP: 4.45342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325937  Sterimol/B1: 1.98194  Sterimol/B2: 2.46381  Sterimol/B3: 4.90225
  Sterimol/B4: 8.81241  Sterimol/L: 23.2431 
 
 Surface and Volume Properties
  Accessible surface: 754.507  Positive charged surface: 402.044  Negative charged surface: 352.463  Volume: 404.875
  Hydrophobic surface: 575.248  Hydrophilic surface: 179.259
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.