MMsINC Database Search


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MMsINC code: MMs01016799

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9141 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.92622	SlogP: 2.10599	Reactive groups: 0

Topological Properties
Globularity: 0.0853754	Sterimol/B1: 2.34847	Sterimol/B2: 2.40223	Sterimol/B3: 5.71302
Sterimol/B4: 7.82704	Sterimol/L: 16.2181

Surface and Volume Properties
Accessible surface: 561.892	Positive charged surface: 347.772	Negative charged surface: 214.12	Volume: 304.125
Hydrophobic surface: 457.253	Hydrophilic surface: 104.639

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.