MMsINC Database Search


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MMsINC code: MMs00171158

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C17H18N2O3S/c1-12-4-3-5-15(10-12)18-17(20)14-6-7-16-13(11-14)8-9-19(16)23(2,21)22/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5487 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.92622	SlogP: 2.56939	Reactive groups: 0

Topological Properties
Globularity: 0.0368567	Sterimol/B1: 2.38369	Sterimol/B2: 2.83527	Sterimol/B3: 4.12303
Sterimol/B4: 5.83684	Sterimol/L: 17.4163

Surface and Volume Properties
Accessible surface: 560.495	Positive charged surface: 321.305	Negative charged surface: 239.19	Volume: 301
Hydrophobic surface: 462.109	Hydrophilic surface: 98.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.