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MMsINC code: MMs01582809

Type: Neutral
Formula: C₁₈H₂₂N₃O₃S₂+

SMILES:

S(CCOc1cc(ccc1)C)c1[nH+]c2cc(S(=O)(=O)N)ccc2n1CC

InChI:

InChI=1/C18H21N3O3S2/c1-3-21-17-8-7-15(26(19,22)23)12-16(17)20-18(21)25-10-9-24-14-6-4-5-13(2)11-14/h4-8,11-12H,3,9-10H2,1-2H3,(H2,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.4913 kcal/mol

Physical Properties
Molecular Weight: 392.524 g/mol	logS: -6.1698	SlogP: 2.86862	Reactive groups: 0

Topological Properties
Globularity: 0.0613537	Sterimol/B1: 2.12645	Sterimol/B2: 2.43246	Sterimol/B3: 5.64776
Sterimol/B4: 8.02856	Sterimol/L: 19.7216

Surface and Volume Properties
Accessible surface: 674.754	Positive charged surface: 403.434	Negative charged surface: 271.32	Volume: 358.75
Hydrophobic surface: 435.14	Hydrophilic surface: 239.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01582811
ENAMINE-ZINC05071549