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ASINEX-ZINC00895393

 MMsINC code: MMs00211123
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)C1CCCCC1)NCC1OCCC1
InChI:   InChI=1/C24H33N3O4S/c1-29-21-12-16-11-17(23(28)26-20(16)13-22(21)30-2)15-27(18-7-4-3-5-8-18)24(32)25-14-19-9-6-10-31-19/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,32)(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -5.85308  SlogP: 3.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978709  Sterimol/B1: 2.33987  Sterimol/B2: 4.01928  Sterimol/B3: 4.89698
  Sterimol/B4: 9.57863  Sterimol/L: 18.6087 
 
 Surface and Volume Properties
  Accessible surface: 735.008  Positive charged surface: 569.592  Negative charged surface: 165.415  Volume: 442.5
  Hydrophobic surface: 612.742  Hydrophilic surface: 122.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.