MMsINC Database Search


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MMsINC code: MMs03038446

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3cc(ccc3)C)c2C=O)cc1

InChI:

InChI=1/C18H18N2O3S/c1-12-5-4-6-13(9-12)18-16(11-21)15-10-14(7-8-17(15)19-18)24(22,23)20(2)3/h4-11,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2352 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.46355	SlogP: 3.20612	Reactive groups: 1

Topological Properties
Globularity: 0.067435	Sterimol/B1: 2.436	Sterimol/B2: 2.83251	Sterimol/B3: 4.96476
Sterimol/B4: 6.03587	Sterimol/L: 16.755

Surface and Volume Properties
Accessible surface: 576.57	Positive charged surface: 357.797	Negative charged surface: 212.543	Volume: 315.75
Hydrophobic surface: 452.714	Hydrophilic surface: 123.856

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.