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PUBCHEM-ZINC06325528

 MMsINC code: MMs03675032
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(N(CC)CC)cc1)C(OC)=O
InChI:   InChI=1/C20H21N3O3S/c1-4-23(5-2)15-9-6-13(7-10-15)18(24)22-20-21-16-11-8-14(19(25)26-3)12-17(16)27-20/h6-12H,4-5H2,1-3H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.60528  SlogP: 4.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120559  Sterimol/B1: 2.1576  Sterimol/B2: 2.43309  Sterimol/B3: 4.15419
  Sterimol/B4: 6.37368  Sterimol/L: 21.553 
 
 Surface and Volume Properties
  Accessible surface: 675.496  Positive charged surface: 423.271  Negative charged surface: 252.225  Volume: 361.5
  Hydrophobic surface: 505.206  Hydrophilic surface: 170.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.