MMsINC Database Search


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MMsINC code: MMs02945963

Type: Neutral
Formula: C₂₃H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C23H20N2O4S2/c1-17-5-4-8-21(15-17)25-30(26,27)22-13-10-20(11-14-22)24-31(28,29)23-12-9-18-6-2-3-7-19(18)16-23/h2-16,24-25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9316 kcal/mol

Physical Properties
Molecular Weight: 452.555 g/mol	logS: -7.06036	SlogP: 4.74982	Reactive groups: 0

Topological Properties
Globularity: 0.0864118	Sterimol/B1: 3.70303	Sterimol/B2: 3.93316	Sterimol/B3: 4.86843
Sterimol/B4: 6.77906	Sterimol/L: 18.9823

Surface and Volume Properties
Accessible surface: 691.771	Positive charged surface: 346.425	Negative charged surface: 334.4	Volume: 398
Hydrophobic surface: 531.384	Hydrophilic surface: 160.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.