MMsINC Database Search


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MMsINC code: MMs01255397

Type: Ionized
Formula: C₁₅H₁₁N₂O₄S₂-

SMILES:

s1c2cc(NS(=O)(=O)c3cc(ccc3)C(=O)[O-])ccc2nc1C

InChI:

InChI=1/C15H12N2O4S2/c1-9-16-13-6-5-11(8-14(13)22-9)17-23(20,21)12-4-2-3-10(7-12)15(18)19/h2-8,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4371 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.95397	SlogP: 1.76902	Reactive groups: 0

Topological Properties
Globularity: 0.201756	Sterimol/B1: 3.3423	Sterimol/B2: 4.77685	Sterimol/B3: 5.20677
Sterimol/B4: 5.64965	Sterimol/L: 13.0876

Surface and Volume Properties
Accessible surface: 523.634	Positive charged surface: 231.865	Negative charged surface: 291.769	Volume: 288
Hydrophobic surface: 335.511	Hydrophilic surface: 188.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01255396
ENAMINE-ZINC02621083