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ENAMINE-ZINC03187883

 MMsINC code: MMs01300035
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1cc(NC(=O)C2N(S(=O)(=O)c3ccc(cc3)C)Cc3c(C2)cccc3)ccc1
InChI:   InChI=1/C23H21ClN2O3S/c1-16-9-11-21(12-10-16)30(28,29)26-15-18-6-3-2-5-17(18)13-22(26)23(27)25-20-8-4-7-19(24)14-20/h2-12,14,22H,13,15H2,1H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -6.45485  SlogP: 4.66909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18297  Sterimol/B1: 2.40907  Sterimol/B2: 3.67845  Sterimol/B3: 5.85476
  Sterimol/B4: 9.96743  Sterimol/L: 16.7405 
 
 Surface and Volume Properties
  Accessible surface: 672.947  Positive charged surface: 348.088  Negative charged surface: 324.859  Volume: 392.375
  Hydrophobic surface: 607.136  Hydrophilic surface: 65.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.