MMsINC Database Search


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MMsINC code: MMs02408404

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄S

SMILES:

Clc1ccccc1N=Nc1c2c(cc(S(O)(=O)=O)cc2)ccc1O

InChI:

InChI=1/C16H11ClN2O4S/c17-13-3-1-2-4-14(13)18-19-16-12-7-6-11(24(21,22)23)9-10(12)5-8-15(16)20/h1-9,20H,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0933 kcal/mol

Physical Properties
Molecular Weight: 362.793 g/mol	logS: -5.57797	SlogP: 4.2952	Reactive groups: 0

Topological Properties
Globularity: 0.00942184	Sterimol/B1: 2.55997	Sterimol/B2: 2.63506	Sterimol/B3: 2.98815
Sterimol/B4: 7.9075	Sterimol/L: 16.4198

Surface and Volume Properties
Accessible surface: 552.118	Positive charged surface: 225.692	Negative charged surface: 315.355	Volume: 294.5
Hydrophobic surface: 402.444	Hydrophilic surface: 149.674

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02408405
NCID-ZINC04804124