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ASINEX-ZINC00879981

 MMsINC code: MMs00205463
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)C1CCCCC1)NCC1OCCC1
InChI:   InChI=1/C23H31N3O3S/c1-28-19-9-10-21-16(13-19)12-17(22(27)25-21)15-26(18-6-3-2-4-7-18)23(30)24-14-20-8-5-11-29-20/h9-10,12-13,18,20H,2-8,11,14-15H2,1H3,(H,24,30)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.8027  SlogP: 3.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876513  Sterimol/B1: 2.99741  Sterimol/B2: 3.59904  Sterimol/B3: 5.26136
  Sterimol/B4: 8.35642  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 696.394  Positive charged surface: 511.199  Negative charged surface: 185.195  Volume: 414.875
  Hydrophobic surface: 581.482  Hydrophilic surface: 114.912
 
 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.