MMsINC Database Search


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MMsINC code: MMs00443892

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)NCc2ccc(OC)cc2)cc1C(=O)N

InChI:

InChI=1/C14H16N2O4S2/c1-9-13(7-12(21-9)14(15)17)22(18,19)16-8-10-3-5-11(20-2)6-4-10/h3-7,16H,8H2,1-2H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9677 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.41332	SlogP: 1.90892	Reactive groups: 0

Topological Properties
Globularity: 0.090487	Sterimol/B1: 2.14381	Sterimol/B2: 3.98711	Sterimol/B3: 4.50699
Sterimol/B4: 7.13775	Sterimol/L: 17.6607

Surface and Volume Properties
Accessible surface: 556.629	Positive charged surface: 312.644	Negative charged surface: 243.985	Volume: 289
Hydrophobic surface: 362.078	Hydrophilic surface: 194.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.