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IFLAB-ZINC04061722

 MMsINC code: MMs02010855
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)CC)C
InChI:   InChI=1/C21H29N3O2S/c1-4-20(25)22-16(2)21(19-6-5-15-27-19)24-13-11-23(12-14-24)17-7-9-18(26-3)10-8-17/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,22,25)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.69288  SlogP: 3.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893008  Sterimol/B1: 2.36207  Sterimol/B2: 2.57695  Sterimol/B3: 6.25866
  Sterimol/B4: 8.03827  Sterimol/L: 20.0577 
 
 Surface and Volume Properties
  Accessible surface: 664.989  Positive charged surface: 446.679  Negative charged surface: 218.311  Volume: 379.625
  Hydrophobic surface: 573.405  Hydrophilic surface: 91.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02010856
IFLAB-ZINC04061722