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MMsINC code: MMs01636998

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccccc1C

InChI:

InChI=1/C16H18N2O3S/c1-12-4-2-3-5-15(12)16(19)18-11-10-13-6-8-14(9-7-13)22(17,20)21/h2-9H,10-11H2,1H3,(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)=43.4434 kcal/mol

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

Topological Properties
Globularity: 0.0364514	Sterimol/B1: 2.02009	Sterimol/B2: 3.55071	Sterimol/B3: 3.74299
Sterimol/B4: 6.75844	Sterimol/L: 18.7271

Surface and Volume Properties
Accessible surface: 562.556	Positive charged surface: 318.619	Negative charged surface: 243.938	Volume: 292.375
Hydrophobic surface: 400.154	Hydrophilic surface: 162.402

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

MMs01636999
ENAMINE-ZINC05711586