MMsINC Database Search


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MMsINC code: MMs00254577

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-12(13-6-4-3-5-7-13)18-23(21,22)15-8-9-16-14(10-15)11-17(20)19(16)2/h3-10,12,18H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4936 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.59794	SlogP: 2.34047	Reactive groups: 0

Topological Properties
Globularity: 0.0819963	Sterimol/B1: 2.32662	Sterimol/B2: 3.86264	Sterimol/B3: 4.98275
Sterimol/B4: 5.77606	Sterimol/L: 16.574

Surface and Volume Properties
Accessible surface: 552.8	Positive charged surface: 323.703	Negative charged surface: 229.098	Volume: 301.25
Hydrophobic surface: 417.059	Hydrophilic surface: 135.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.