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ENAMINE-ZINC06602694

 MMsINC code: MMs01683903
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   S(=O)(=O)(NC1Cc2c(cccc2)C1[NH+]1CCN(CC1)C(=O)C(C)C)c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-17(2)23(27)26-14-12-25(13-15-26)22-20-11-7-6-8-18(20)16-21(22)24-30(28,29)19-9-4-3-5-10-19/h3-11,17,21-22,24H,12-16H2,1-2H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.67445  SlogP: 1.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154099  Sterimol/B1: 2.91291  Sterimol/B2: 3.90394  Sterimol/B3: 4.88224
  Sterimol/B4: 9.20021  Sterimol/L: 17.4041 
 
 Surface and Volume Properties
  Accessible surface: 678.131  Positive charged surface: 430.03  Negative charged surface: 248.102  Volume: 416.375
  Hydrophobic surface: 550.892  Hydrophilic surface: 127.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01683904
ENAMINE-ZINC06602694