MMsINC Database Search


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MMsINC code: MMs02068190

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C14H16N2O4S/c17-14(12-5-2-1-3-6-12)15-8-10-21(18,19)16-11-13-7-4-9-20-13/h1-7,9,16H,8,10-11H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8786 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.85894	SlogP: 1.3954	Reactive groups: 0

Topological Properties
Globularity: 0.0190298	Sterimol/B1: 2.94573	Sterimol/B2: 3.03046	Sterimol/B3: 3.42341
Sterimol/B4: 6.1295	Sterimol/L: 18.8911

Surface and Volume Properties
Accessible surface: 558.663	Positive charged surface: 285.262	Negative charged surface: 273.401	Volume: 277.625
Hydrophobic surface: 411.413	Hydrophilic surface: 147.25

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: no related molecules available.