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NIH-ZINC04960109

 MMsINC code: MMs02536301
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1cc(OC)ccc1)C
InChI:   InChI=1/C21H29N3O2S/c1-4-23-10-12-24(13-11-23)20(19-9-6-14-27-19)16(2)22-21(25)17-7-5-8-18(15-17)26-3/h5-9,14-16,20H,4,10-13H2,1-3H3,(H,22,25)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.755  SlogP: 3.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446689  Sterimol/B1: 2.52355  Sterimol/B2: 3.73343  Sterimol/B3: 5.02796
  Sterimol/B4: 7.11079  Sterimol/L: 20.5221 
 
 Surface and Volume Properties
  Accessible surface: 659.544  Positive charged surface: 458.52  Negative charged surface: 201.024  Volume: 384.875
  Hydrophobic surface: 580.595  Hydrophilic surface: 78.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02536302
NIH-ZINC04960109