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IBS-ZINC01253099

 MMsINC code: MMs01764423
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2ccccc2)=C(N1)C)c1cccc(CC=C)c1O
InChI:   InChI=1/C21H21N3O2S/c1-3-8-14-9-7-12-16(19(14)25)18-17(13(2)22-21(27)24-18)20(26)23-15-10-5-4-6-11-15/h3-7,9-12,18,25H,1,8H2,2H3,(H,23,26)(H2,22,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.11867  SlogP: 3.64767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1685  Sterimol/B1: 3.98705  Sterimol/B2: 4.32974  Sterimol/B3: 6.5439
  Sterimol/B4: 9.16981  Sterimol/L: 14.0726 
 
 Surface and Volume Properties
  Accessible surface: 625.413  Positive charged surface: 341.681  Negative charged surface: 283.732  Volume: 362
  Hydrophobic surface: 422.806  Hydrophilic surface: 202.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.