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ENAMINE-ZINC03539295

 MMsINC code: MMs01498230
Type: Neutral
Formula: C21H27ClN3O3S+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)c(cc1)C
InChI:   InChI=1/C21H26ClN3O3S/c1-15-5-7-19(12-17(15)3)29(27,28)25-10-8-24(9-11-25)14-21(26)23-20-13-18(22)6-4-16(20)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.984 g/mol  logS: -5.15981  SlogP: 1.79316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287078  Sterimol/B1: 3.01362  Sterimol/B2: 3.72245  Sterimol/B3: 5.33639
  Sterimol/B4: 8.07475  Sterimol/L: 13.6134 
 
 Surface and Volume Properties
  Accessible surface: 597.452  Positive charged surface: 359.197  Negative charged surface: 238.255  Volume: 407.75
  Hydrophobic surface: 485.595  Hydrophilic surface: 111.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01498231
ENAMINE-ZINC03539295