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PUBCHEM-ZINC06631911

 MMsINC code: MMs03830342
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S=C(NC(=O)\C=C\c1ccc(cc1)C)N1CCNC(=O)C1CC(OC(C)C)=O
InChI:   InChI=1/C20H25N3O4S/c1-13(2)27-18(25)12-16-19(26)21-10-11-23(16)20(28)22-17(24)9-8-15-6-4-14(3)5-7-15/h4-9,13,16H,10-12H2,1-3H3,(H,21,26)(H,22,24,28)/b9-8+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -5.37111  SlogP: 1.55142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10344  Sterimol/B1: 3.72914  Sterimol/B2: 5.567  Sterimol/B3: 6.18013
  Sterimol/B4: 6.60857  Sterimol/L: 17.5266 
 
 Surface and Volume Properties
  Accessible surface: 691.106  Positive charged surface: 422.702  Negative charged surface: 268.403  Volume: 380.75
  Hydrophobic surface: 487.464  Hydrophilic surface: 203.642
 
 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.