MMsINC Database Search


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MMsINC code: MMs01335270

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccccc1C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-12(2)15-6-4-5-7-16(15)18-17(20)19-23(21,22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6128 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -5.13997	SlogP: 3.62882	Reactive groups: 0

Topological Properties
Globularity: 0.0780209	Sterimol/B1: 3.11997	Sterimol/B2: 3.6927	Sterimol/B3: 5.18132
Sterimol/B4: 7.17646	Sterimol/L: 15.5999

Surface and Volume Properties
Accessible surface: 577.011	Positive charged surface: 323.775	Negative charged surface: 253.236	Volume: 309.875
Hydrophobic surface: 427.337	Hydrophilic surface: 149.674

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

MMs01335271
ENAMINE-ZINC03258649