MMsINC Database Search


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MMsINC code: MMs02217772

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1-c1ccc(OC)cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3S/c1-17-7-13-20(14-8-17)30(27,28)25-16-15-22-21-5-3-4-6-23(21)26-24(22)18-9-11-19(29-2)12-10-18/h3-14,25-26H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1791 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.26161	SlogP: 4.67289	Reactive groups: 0

Topological Properties
Globularity: 0.228344	Sterimol/B1: 2.42272	Sterimol/B2: 4.0523	Sterimol/B3: 7.41424
Sterimol/B4: 9.25258	Sterimol/L: 15.9816

Surface and Volume Properties
Accessible surface: 714.493	Positive charged surface: 421.351	Negative charged surface: 289.155	Volume: 401.375
Hydrophobic surface: 600.218	Hydrophilic surface: 114.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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.