MMsINC Database Search


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MMsINC code: MMs01337797

Type: Neutral
Formula: C₁₈H₁₇NO₅S₂

SMILES:

S(=O)(=O)(N(S(=O)(=O)c1cc2c(cc1)cccc2)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H17NO5S2/c1-19(25(20,21)17-11-8-16(24-2)9-12-17)26(22,23)18-10-7-14-5-3-4-6-15(14)13-18/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7377 kcal/mol

Physical Properties
Molecular Weight: 391.468 g/mol	logS: -5.09208	SlogP: 2.8578	Reactive groups: 0

Topological Properties
Globularity: 0.0391066	Sterimol/B1: 1.969	Sterimol/B2: 3.92997	Sterimol/B3: 4.25211
Sterimol/B4: 6.75872	Sterimol/L: 19.3626

Surface and Volume Properties
Accessible surface: 590.396	Positive charged surface: 325.873	Negative charged surface: 254.102	Volume: 334.25
Hydrophobic surface: 494.143	Hydrophilic surface: 96.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.