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CHEMDIV-ZINC03042889

 MMsINC code: MMs00907214
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C21H23N3O2S/c1-14-4-3-5-17(10-14)24-9-8-23(12-15(24)2)21(26)16-6-7-19-18(11-16)22-20(25)13-27-19/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.46907  SlogP: 3.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087222  Sterimol/B1: 2.94371  Sterimol/B2: 3.04914  Sterimol/B3: 5.45912
  Sterimol/B4: 7.10155  Sterimol/L: 18.0689 
 
 Surface and Volume Properties
  Accessible surface: 637.519  Positive charged surface: 395.499  Negative charged surface: 242.019  Volume: 359.75
  Hydrophobic surface: 466.891  Hydrophilic surface: 170.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.