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ASINEX-ZINC00895647

 MMsINC code: MMs00211184
Type: Neutral
Formula: C23H31N3O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC1OCCC1)NCC1OCCC1
InChI:   InChI=1/C23H31N3O5S/c1-28-20-10-15-9-16(22(27)25-19(15)11-21(20)29-2)13-26(14-18-6-4-8-31-18)23(32)24-12-17-5-3-7-30-17/h9-11,17-18H,3-8,12-14H2,1-2H3,(H,24,32)(H,25,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.583 g/mol  logS: -5.07696  SlogP: 2.5738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813168  Sterimol/B1: 2.57316  Sterimol/B2: 2.99425  Sterimol/B3: 5.90056
  Sterimol/B4: 9.43912  Sterimol/L: 18.5502 
 
 Surface and Volume Properties
  Accessible surface: 747.76  Positive charged surface: 593.318  Negative charged surface: 154.442  Volume: 433.875
  Hydrophobic surface: 621.394  Hydrophilic surface: 126.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.