MMsINC Database Search


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MMsINC code: MMs03038447

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(cc3)C)c2C=O)cc1

InChI:

InChI=1/C18H18N2O3S/c1-12-4-6-13(7-5-12)18-16(11-21)15-10-14(8-9-17(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)=60.4723 kcal/mol

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

Topological Properties
Globularity: 0.0392888	Sterimol/B1: 3.2548	Sterimol/B2: 3.56861	Sterimol/B3: 4.30001
Sterimol/B4: 5.2231	Sterimol/L: 17.8302

Surface and Volume Properties
Accessible surface: 579.805	Positive charged surface: 359.118	Negative charged surface: 214.789	Volume: 316.625
Hydrophobic surface: 456.714	Hydrophilic surface: 123.091

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.