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IBS-ZINC03999751

 MMsINC code: MMs01873753
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S=C(NC(=O)c1c(OC)cccc1OC)N1CCCCC1c1cccnc1
InChI:   InChI=1/C20H23N3O3S/c1-25-16-9-5-10-17(26-2)18(16)19(24)22-20(27)23-12-4-3-8-15(23)14-7-6-11-21-13-14/h5-7,9-11,13,15H,3-4,8,12H2,1-2H3,(H,22,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.49012  SlogP: 3.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248111  Sterimol/B1: 2.25774  Sterimol/B2: 2.72967  Sterimol/B3: 7.21562
  Sterimol/B4: 7.52629  Sterimol/L: 14.4511 
 
 Surface and Volume Properties
  Accessible surface: 634.158  Positive charged surface: 480.759  Negative charged surface: 153.399  Volume: 355.5
  Hydrophobic surface: 565.107  Hydrophilic surface: 69.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.