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CHEMDIV-ZINC04576075

 MMsINC code: MMs00938351
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC(C)C1C)Cc1ccccc1C
InChI:   InChI=1/C25H30N2O2S/c1-16-8-6-10-21(18(16)3)26-25(29)19-11-12-23-22(13-19)27(24(28)15-30-23)14-20-9-5-4-7-17(20)2/h4-5,7,9,11-13,16,18,21H,6,8,10,14-15H2,1-3H3,(H,26,29)/t16-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -7.2273  SlogP: 5.45482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920382  Sterimol/B1: 1.969  Sterimol/B2: 3.37265  Sterimol/B3: 6.78193
  Sterimol/B4: 8.93614  Sterimol/L: 17.0849 
 
 Surface and Volume Properties
  Accessible surface: 698.308  Positive charged surface: 438.458  Negative charged surface: 259.85  Volume: 418.125
  Hydrophobic surface: 555.006  Hydrophilic surface: 143.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.