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MMsINC code: MMs01282618

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S₂-

SMILES:

s1cccc1\C=C\C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H16N2O3S2/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-8,11H,9-10H2,(H3,16,17,18,19,20)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3207 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.92387	SlogP: 2.09177	Reactive groups: 0

Topological Properties
Globularity: 0.0310747	Sterimol/B1: 3.41999	Sterimol/B2: 3.5707	Sterimol/B3: 3.73417
Sterimol/B4: 3.80025	Sterimol/L: 20.8077

Surface and Volume Properties
Accessible surface: 587.21	Positive charged surface: 261.315	Negative charged surface: 325.895	Volume: 299.625
Hydrophobic surface: 430.13	Hydrophilic surface: 157.08

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

MMs01282617
ENAMINE-ZINC02661707