MMsINC Database Search


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MMsINC code: MMs00013779

Type: Ionized
Formula: C₁₄H₁₈N₂O₃S₂

SMILES:

S1CC[N+](CCCS(=O)(=O)[O-])=C1\C=C\Nc1ccccc1

InChI:

InChI=1/C14H18N2O3S2/c17-21(18,19)12-4-9-16-10-11-20-14(16)7-8-15-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1308 kcal/mol

Physical Properties
Molecular Weight: 326.441 g/mol	logS: -3.24017	SlogP: 1.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0318673	Sterimol/B1: 3.32064	Sterimol/B2: 3.49489	Sterimol/B3: 4.85385
Sterimol/B4: 6.47142	Sterimol/L: 17.3068

Surface and Volume Properties
Accessible surface: 581.285	Positive charged surface: 305.829	Negative charged surface: 275.456	Volume: 294.75
Hydrophobic surface: 404.285	Hydrophilic surface: 177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00013778
ACROSORGANICS-ZINC02512300