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PUBCHEM-ZINC00739445

 MMsINC code: MMs02734899
Type: Neutral
Formula: C27H30ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC3)C(=O)c3ccc(cc3)C(C)(C)C)cc
2)cc1
InChI:   InChI=1/C27H30ClN3O3S/c1-27(2,3)21-6-4-20(5-7-21)26(32)31-18-16-30(17-19-31)24-12-10-23(11-13-24)29-35(33,34)25-14-8-22(28)9-15-25/h4-15,29H,16-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.074 g/mol  logS: -7.71132  SlogP: 5.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727069  Sterimol/B1: 4.08501  Sterimol/B2: 4.59928  Sterimol/B3: 4.77048
  Sterimol/B4: 8.74374  Sterimol/L: 20.3963 
 
 Surface and Volume Properties
  Accessible surface: 793.884  Positive charged surface: 448.649  Negative charged surface: 345.234  Volume: 473.375
  Hydrophobic surface: 621.532  Hydrophilic surface: 172.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.