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CHEMDIV-ZINC06748856

 MMsINC code: MMs01011236
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1C)C)C(=O)NCCOC
InChI:   InChI=1/C21H21N3O2S/c1-13-4-6-16(14(2)10-13)17-12-24-18-7-5-15(20(25)22-8-9-26-3)11-19(18)27-21(24)23-17/h4-7,10-12H,8-9H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.54455  SlogP: 3.99694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016027  Sterimol/B1: 3.09476  Sterimol/B2: 3.17708  Sterimol/B3: 3.35699
  Sterimol/B4: 7.35938  Sterimol/L: 21.1429 
 
 Surface and Volume Properties
  Accessible surface: 670.05  Positive charged surface: 414.56  Negative charged surface: 255.49  Volume: 363.375
  Hydrophobic surface: 587.083  Hydrophilic surface: 82.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.