MMsINC Database Search


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MMsINC code: MMs00353030

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C14H16N2O4S/c1-16(2)21(18,19)13-7-5-11(6-8-13)14(17)15-10-12-4-3-9-20-12/h3-9H,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8581 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.96404	SlogP: 1.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0548483	Sterimol/B1: 2.07348	Sterimol/B2: 3.08658	Sterimol/B3: 4.42205
Sterimol/B4: 6.75748	Sterimol/L: 16.2046

Surface and Volume Properties
Accessible surface: 544.227	Positive charged surface: 319.203	Negative charged surface: 225.024	Volume: 277.875
Hydrophobic surface: 426.187	Hydrophilic surface: 118.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.