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CHEMSTAR-ZINC04553409

 MMsINC code: MMs01117304
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CN(CCC)CCC
InChI:   InChI=1/C23H31N3O3S/c1-4-13-26(14-5-2)15-20(27)25-23-21(18-7-6-8-19(18)30-23)22(28)24-16-9-11-17(29-3)12-10-16/h9-12H,4-8,13-15H2,1-3H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.10179  SlogP: 4.55814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104975  Sterimol/B1: 2.56984  Sterimol/B2: 3.76544  Sterimol/B3: 7.35518
  Sterimol/B4: 10.9544  Sterimol/L: 17.7756 
 
 Surface and Volume Properties
  Accessible surface: 765.288  Positive charged surface: 553.272  Negative charged surface: 212.016  Volume: 423.125
  Hydrophobic surface: 647.621  Hydrophilic surface: 117.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01117305
CHEMSTAR-ZINC04553409