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CHEMSTAR-ZINC04554387

 MMsINC code: MMs01117968
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)CNCCC)C
InChI:   InChI=1/C23H31N3O3S/c1-4-12-24-14-20(27)26-23-21(18-11-6-15(3)13-19(18)30-23)22(28)25-16-7-9-17(10-8-16)29-5-2/h7-10,15,24H,4-6,11-14H2,1-3H3,(H,25,28)(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.79951  SlogP: 4.46194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393751  Sterimol/B1: 2.57063  Sterimol/B2: 3.40562  Sterimol/B3: 3.58633
  Sterimol/B4: 14.3819  Sterimol/L: 19.4165 
 
 Surface and Volume Properties
  Accessible surface: 776.541  Positive charged surface: 548.529  Negative charged surface: 228.013  Volume: 421.625
  Hydrophobic surface: 616.39  Hydrophilic surface: 160.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01117969
CHEMSTAR-ZINC04554387