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ENAMINE-ZINC05213644

 MMsINC code: MMs01599510
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C15H19N3O2S/c1-4-18-14(20)11-7-5-6-8-12(11)17-15(18)21-9-13(19)16-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.2875  SlogP: 2.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036102  Sterimol/B1: 2.55673  Sterimol/B2: 2.66612  Sterimol/B3: 3.81487
  Sterimol/B4: 9.46016  Sterimol/L: 15.9553 
 
 Surface and Volume Properties
  Accessible surface: 563.325  Positive charged surface: 363.291  Negative charged surface: 200.034  Volume: 294.125
  Hydrophobic surface: 398.07  Hydrophilic surface: 165.255
 
 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.