MMsINC Database Search


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MMsINC code: MMs02408406

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄S

SMILES:

Clc1ccc(N=Nc2c3c(cc(S(O)(=O)=O)cc3)ccc2O)cc1

InChI:

InChI=1/C16H11ClN2O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(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)=79.8685 kcal/mol

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

Topological Properties
Globularity: 0.00928902	Sterimol/B1: 2.78183	Sterimol/B2: 2.84307	Sterimol/B3: 5.04843
Sterimol/B4: 5.32778	Sterimol/L: 17.3448

Surface and Volume Properties
Accessible surface: 562.525	Positive charged surface: 225.758	Negative charged surface: 325.696	Volume: 293.25
Hydrophobic surface: 408.233	Hydrophilic surface: 154.292

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

MMs02408407
NCID-ZINC04804125