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ENAMINE-ZINC03515873

 MMsINC code: MMs01486015
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCC1)C1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C19H22N4O3S/c1-2-11-23-17(25)14-9-5-6-10-15(14)21-19(23)27-12-16(24)22-18(26)20-13-7-3-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H2,20,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -4.98655  SlogP: 2.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281995  Sterimol/B1: 2.097  Sterimol/B2: 2.71228  Sterimol/B3: 4.30546
  Sterimol/B4: 10.4857  Sterimol/L: 19.1106 
 
 Surface and Volume Properties
  Accessible surface: 665.622  Positive charged surface: 434.832  Negative charged surface: 230.79  Volume: 359.25
  Hydrophobic surface: 462.89  Hydrophilic surface: 202.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.