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ENAMINE-ZINC02625397

 MMsINC code: MMs01258359
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1c2c(nc1SCCCC(OC(C(=O)NC(=O)NCC)C)=O)cccc2
InChI:   InChI=1/C17H21N3O4S2/c1-3-18-16(23)20-15(22)11(2)24-14(21)9-6-10-25-17-19-12-7-4-5-8-13(12)26-17/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,18,20,22,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -5.24051  SlogP: 2.946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0165154  Sterimol/B1: 2.50522  Sterimol/B2: 3.23537  Sterimol/B3: 4.60505
  Sterimol/B4: 5.02813  Sterimol/L: 25.111 
 
 Surface and Volume Properties
  Accessible surface: 702.166  Positive charged surface: 419.295  Negative charged surface: 282.871  Volume: 356.375
  Hydrophobic surface: 456.477  Hydrophilic surface: 245.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.