MMsINC Database Search


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MMsINC code: MMs01613314

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2cc3c(cc2)cccc3)c(cc1)C

InChI:

InChI=1/C22H24N2O3S/c1-4-24(5-2)28(26,27)20-13-10-16(3)21(15-20)23-22(25)19-12-11-17-8-6-7-9-18(17)14-19/h6-15H,4-5H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2519 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.9612	SlogP: 4.43102	Reactive groups: 0

Topological Properties
Globularity: 0.0342714	Sterimol/B1: 2.34254	Sterimol/B2: 3.03599	Sterimol/B3: 5.41504
Sterimol/B4: 8.27579	Sterimol/L: 19.0138

Surface and Volume Properties
Accessible surface: 650.824	Positive charged surface: 369.305	Negative charged surface: 270.955	Volume: 379.25
Hydrophobic surface: 543.063	Hydrophilic surface: 107.761

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.