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IBS-ZINC06757132

 MMsINC code: MMs01968349
Type: Neutral
Formula: C19H27N3O5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C19H27N3O5S/c1-26-19(25)15-13-5-2-3-6-14(13)28-18(15)21-17(24)16(23)20-7-4-8-22-9-11-27-12-10-22/h2-12H2,1H3,(H,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -3.58623  SlogP: 1.19044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190166  Sterimol/B1: 1.969  Sterimol/B2: 2.6969  Sterimol/B3: 3.82371
  Sterimol/B4: 9.30903  Sterimol/L: 21.6728 
 
 Surface and Volume Properties
  Accessible surface: 716.145  Positive charged surface: 556.756  Negative charged surface: 159.389  Volume: 376.375
  Hydrophobic surface: 573.96  Hydrophilic surface: 142.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01968350
IBS-ZINC06757132