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ENAMINE-ZINC05702649

 MMsINC code: MMs01635898
Type: Neutral
Formula: C19H31N4O3S2+
SMILES:   S(C(C(=O)NC1CCCCC1)C)c1ncc(S(=O)(=O)N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C19H30N4O3S2/c1-15(19(24)21-16-6-4-3-5-7-16)27-18-9-8-17(14-20-18)28(25,26)23-12-10-22(2)11-13-23/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,21,24)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.614 g/mol  logS: -3.36622  SlogP: 0.5301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497348  Sterimol/B1: 2.01136  Sterimol/B2: 4.19394  Sterimol/B3: 4.20434
  Sterimol/B4: 8.71619  Sterimol/L: 19.8793 
 
 Surface and Volume Properties
  Accessible surface: 714.599  Positive charged surface: 527.916  Negative charged surface: 186.683  Volume: 405.25
  Hydrophobic surface: 513.571  Hydrophilic surface: 201.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01635899
ENAMINE-ZINC05702649