MMsINC Database Search


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MMsINC code: MMs01652508

Type: Neutral
Formula: C₁₅H₁₁NO₅S₂

SMILES:

S(=O)(=O)(\C(=C\c1ccccc1S(O)(=O)=O)\C#N)c1ccccc1

InChI:

InChI=1/C15H11NO5S2/c16-11-14(22(17,18)13-7-2-1-3-8-13)10-12-6-4-5-9-15(12)23(19,20)21/h1-10H,(H,19,20,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8124 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -4.29228	SlogP: 1.70598	Reactive groups: 0

Topological Properties
Globularity: 0.201484	Sterimol/B1: 3.06381	Sterimol/B2: 4.00856	Sterimol/B3: 5.81954
Sterimol/B4: 6.13872	Sterimol/L: 13.1217

Surface and Volume Properties
Accessible surface: 521.365	Positive charged surface: 226.46	Negative charged surface: 294.905	Volume: 283.25
Hydrophobic surface: 318.7	Hydrophilic surface: 202.665

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01652509
ENAMINE-ZINC06061801