MMsINC Database Search


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MMsINC code: MMs01230992

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H18N2O3S/c1-12-3-2-4-14(11-12)16(19)18-10-9-13-5-7-15(8-6-13)22(17,20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4873 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.06091	SlogP: 1.61489	Reactive groups: 0

Topological Properties
Globularity: 0.0320104	Sterimol/B1: 2.39962	Sterimol/B2: 3.61666	Sterimol/B3: 3.61883
Sterimol/B4: 5.77701	Sterimol/L: 19.5635

Surface and Volume Properties
Accessible surface: 578.642	Positive charged surface: 319.534	Negative charged surface: 259.108	Volume: 294.125
Hydrophobic surface: 404.294	Hydrophilic surface: 174.348

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

MMs01230993
ENAMINE-ZINC00456877