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CHEMDIV-ZINC05085664

 MMsINC code: MMs00988773
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-25-19-11-15-29-21(19)16-20(25)23(28)26-13-9-18(10-14-26)22(27)24-12-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,15-16,18H,5,8-10,12-14H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=84.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -3.89697  SlogP: 4.20017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282815  Sterimol/B1: 3.30646  Sterimol/B2: 3.7404  Sterimol/B3: 5.31679
  Sterimol/B4: 6.89364  Sterimol/L: 20.0591 
 
 Surface and Volume Properties
  Accessible surface: 711.619  Positive charged surface: 455.004  Negative charged surface: 256.616  Volume: 401.625
  Hydrophobic surface: 641.678  Hydrophilic surface: 69.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.