MMsINC Database Search


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MMsINC code: MMs00061397

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8906 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -5.62545	SlogP: 3.208	Reactive groups: 0

Topological Properties
Globularity: 0.0342179	Sterimol/B1: 2.15698	Sterimol/B2: 3.80974	Sterimol/B3: 4.22707
Sterimol/B4: 4.87252	Sterimol/L: 18.3812

Surface and Volume Properties
Accessible surface: 577.619	Positive charged surface: 303.192	Negative charged surface: 274.427	Volume: 312
Hydrophobic surface: 390.598	Hydrophilic surface: 187.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs00061396
ASINEX-ZINC00035663