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PUBCHEM-ZINC01454022

 MMsINC code: MMs02807287
Type: Neutral
Formula: C22H16ClN3O2S
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)C1NC(=O)C(C#N)=C(S)N1c1ccccc1
InChI:   InChI=1/C22H16ClN3O2S/c1-13-7-8-14(11-17(13)23)18-9-10-19(28-18)20-25-21(27)16(12-24)22(29)26(20)15-5-3-2-4-6-15/h2-11,20,29H,1H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.908 g/mol  logS: -8.32659  SlogP: 5.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133532  Sterimol/B1: 4.44066  Sterimol/B2: 4.87526  Sterimol/B3: 5.07956
  Sterimol/B4: 6.92033  Sterimol/L: 15.5862 
 
 Surface and Volume Properties
  Accessible surface: 651.063  Positive charged surface: 295.065  Negative charged surface: 355.998  Volume: 377.25
  Hydrophobic surface: 480.196  Hydrophilic surface: 170.867
 
 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.