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ENAMINE-ZINC05937075

 MMsINC code: MMs01646089
Type: Neutral
Formula: C19H23N3O4S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCCN1CCCC1=O)=O)cccc2
InChI:   InChI=1/C19H23N3O4S/c23-16(20-10-4-12-22-11-3-7-18(22)24)13-26-19(25)9-8-17-21-14-5-1-2-6-15(14)27-17/h1-2,5-6H,3-4,7-13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -2.90038  SlogP: 1.90077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226449  Sterimol/B1: 2.23232  Sterimol/B2: 3.28535  Sterimol/B3: 3.81198
  Sterimol/B4: 5.19985  Sterimol/L: 24.5088 
 
 Surface and Volume Properties
  Accessible surface: 713.708  Positive charged surface: 471.151  Negative charged surface: 242.557  Volume: 363
  Hydrophobic surface: 560.892  Hydrophilic surface: 152.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.