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PUBCHEM-ZINC00956704

 MMsINC code: MMs02744303
Type: Neutral
Formula: C22H17ClN4OS
SMILES:   Clc1ccccc1C1NC(=S)NC(=C1C(=O)Nc1ncccc1)c1ccccc1
InChI:   InChI=1/C22H17ClN4OS/c23-16-11-5-4-10-15(16)20-18(21(28)25-17-12-6-7-13-24-17)19(26-22(29)27-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,25,28)(H2,26,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.924 g/mol  logS: -6.87041  SlogP: 4.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216968  Sterimol/B1: 3.19465  Sterimol/B2: 3.491  Sterimol/B3: 4.80844
  Sterimol/B4: 8.68269  Sterimol/L: 12.4941 
 
 Surface and Volume Properties
  Accessible surface: 626.95  Positive charged surface: 325.822  Negative charged surface: 301.128  Volume: 376
  Hydrophobic surface: 484.662  Hydrophilic surface: 142.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.