MMsINC Database Search


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MMsINC code: MMs03334883

Type: Ionized
Formula: C₁₇H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)CC[NH3+]

InChI:

InChI=1/C17H20N2O2S/c18-11-9-14-5-7-17(8-6-14)22(20,21)19-12-10-15-3-1-2-4-16(15)13-19/h1-8H,9-13,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0409 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -2.95221	SlogP: 1.48434	Reactive groups: 0

Topological Properties
Globularity: 0.0995241	Sterimol/B1: 2.60541	Sterimol/B2: 3.21002	Sterimol/B3: 5.95626
Sterimol/B4: 6.85115	Sterimol/L: 16.8856

Surface and Volume Properties
Accessible surface: 563.554	Positive charged surface: 366.441	Negative charged surface: 197.112	Volume: 309.5
Hydrophobic surface: 413.817	Hydrophilic surface: 149.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03334882
PUBCHEM-ZINC05648292