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ENAMINE-ZINC02655755

 MMsINC code: MMs01278775
Type: Neutral
Formula: C18H24N4O3S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCC(CC2)C(OCC)=O)n1CC
InChI:   InChI=1/C18H24N4O3S2/c1-3-22-16(14-6-5-11-26-14)19-20-18(22)27-12-15(23)21-9-7-13(8-10-21)17(24)25-4-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.547 g/mol  logS: -5.24677  SlogP: 3.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218074  Sterimol/B1: 2.73739  Sterimol/B2: 3.34596  Sterimol/B3: 3.49041
  Sterimol/B4: 7.7577  Sterimol/L: 21.348 
 
 Surface and Volume Properties
  Accessible surface: 684.277  Positive charged surface: 442.676  Negative charged surface: 241.601  Volume: 375.625
  Hydrophobic surface: 511.893  Hydrophilic surface: 172.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.