MMsINC Database Search


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MMsINC code: MMs01231151

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S₂

SMILES:

s1cccc1\C=C\C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H14N2O3S2/c15-21(18,19)13-6-3-11(4-7-13)10-16-14(17)8-5-12-2-1-9-20-12/h1-9H,10H2,(H,16,17)(H2,15,18,19)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.66434 kcal/mol

Physical Properties
Molecular Weight: 322.409 g/mol	logS: -3.83801	SlogP: 1.9915	Reactive groups: 0

Topological Properties
Globularity: 0.035987	Sterimol/B1: 3.61798	Sterimol/B2: 3.61853	Sterimol/B3: 3.62776
Sterimol/B4: 5.00868	Sterimol/L: 19.2155

Surface and Volume Properties
Accessible surface: 555.812	Positive charged surface: 264.687	Negative charged surface: 291.125	Volume: 278.375
Hydrophobic surface: 369.034	Hydrophilic surface: 186.778

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

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Ions/Tautomers related molecules

MMs01231152
ENAMINE-ZINC00474583