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ENAMINE-ZINC03208057

 MMsINC code: MMs01306680
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H29N3O3S/c27-23(25-16-14-24(15-17-25)19-20-8-3-1-4-9-20)21-10-7-11-22(18-21)30(28,29)26-12-5-2-6-13-26/h1,3-4,7-11,18H,2,5-6,12-17,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.88297  SlogP: 1.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726953  Sterimol/B1: 3.23816  Sterimol/B2: 4.48865  Sterimol/B3: 4.58866
  Sterimol/B4: 6.56988  Sterimol/L: 19.0556 
 
 Surface and Volume Properties
  Accessible surface: 696.407  Positive charged surface: 476.061  Negative charged surface: 220.346  Volume: 417.375
  Hydrophobic surface: 587.044  Hydrophilic surface: 109.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01306681
ENAMINE-ZINC03208057