MMsINC Database Search


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MMsINC code: MMs03830870

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N\C(=N/CC)\c2ccccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C15H14ClN3O4S/c1-2-17-15(11-6-4-3-5-7-11)18-24(22,23)12-8-9-13(16)14(10-12)19(20)21/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5389 kcal/mol

Physical Properties
Molecular Weight: 367.813 g/mol	logS: -5.52446	SlogP: 2.9932	Reactive groups: 0

Topological Properties
Globularity: 0.25477	Sterimol/B1: 2.39121	Sterimol/B2: 3.17331	Sterimol/B3: 6.46254
Sterimol/B4: 6.84309	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 534.394	Positive charged surface: 239.618	Negative charged surface: 294.776	Volume: 305.625
Hydrophobic surface: 376.02	Hydrophilic surface: 158.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.