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CHEMDIV-ZINC06867350

 MMsINC code: MMs01048908
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C23H31N3O3S/c1-17-12-26(13-18(2)29-17)23(28)16-30-21-14-25(20-9-5-4-8-19(20)21)15-22(27)24-10-6-3-7-11-24/h4-5,8-9,14,17-18H,3,6-7,10-13,15-16H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.4234  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528778  Sterimol/B1: 3.51924  Sterimol/B2: 3.90123  Sterimol/B3: 5.32734
  Sterimol/B4: 9.06168  Sterimol/L: 17.981 
 
 Surface and Volume Properties
  Accessible surface: 734.426  Positive charged surface: 507.643  Negative charged surface: 221.391  Volume: 421.375
  Hydrophobic surface: 593.252  Hydrophilic surface: 141.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.