MMsINC Database Search


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MMsINC code: MMs03242444

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc2-c3c(S(=O)(=O)Nc2cc1)cccc3)c1ccccc1

InChI:

InChI=1/C18H14N2O4S2/c21-25(22,14-6-2-1-3-7-14)19-13-10-11-17-16(12-13)15-8-4-5-9-18(15)26(23,24)20-17/h1-12,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3542 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -5.48944	SlogP: 3.2686	Reactive groups: 0

Topological Properties
Globularity: 0.174827	Sterimol/B1: 2.61211	Sterimol/B2: 3.59562	Sterimol/B3: 6.45999
Sterimol/B4: 6.68399	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 569.677	Positive charged surface: 251.413	Negative charged surface: 309.342	Volume: 318.375
Hydrophobic surface: 395.607	Hydrophilic surface: 174.07

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: 1

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Ions/Tautomers related molecules: no related molecules available.