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CHEMDIV-ZINC06867554

 MMsINC code: MMs01049020
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S(CC(=O)NC)c1c2c(n(c1)CC(=O)N(C(C)C)C(C)C)cccc2
InChI:   InChI=1/C19H27N3O2S/c1-13(2)22(14(3)4)19(24)11-21-10-17(25-12-18(23)20-5)15-8-6-7-9-16(15)21/h6-10,13-14H,11-12H2,1-5H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.13818  SlogP: 3.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905549  Sterimol/B1: 2.34004  Sterimol/B2: 3.19537  Sterimol/B3: 6.1501
  Sterimol/B4: 8.91471  Sterimol/L: 16.9281 
 
 Surface and Volume Properties
  Accessible surface: 635.411  Positive charged surface: 410.948  Negative charged surface: 219.589  Volume: 361.125
  Hydrophobic surface: 448.071  Hydrophilic surface: 187.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.