MMsINC Database Search


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MMsINC code: MMs00084148

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C15H16N2O3S/c16-21(19,20)14-8-6-12(7-9-14)10-11-17-15(18)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9765 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.58699	SlogP: 1.30647	Reactive groups: 0

Topological Properties
Globularity: 0.0373128	Sterimol/B1: 3.48901	Sterimol/B2: 3.61799	Sterimol/B3: 3.61895
Sterimol/B4: 4.28079	Sterimol/L: 18.8547

Surface and Volume Properties
Accessible surface: 549.841	Positive charged surface: 293.707	Negative charged surface: 256.134	Volume: 280.25
Hydrophobic surface: 373.223	Hydrophilic surface: 176.618

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

MMs00084149
ASINEX-ZINC00172705