MMsINC Database Search


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MMsINC code: MMs02167324

Type: Ionized
Formula: C₁₈H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cccnc2Oc2ccccc2)ccc1

InChI:

InChI=1/C18H15N3O4S/c19-26(23,24)15-9-4-6-13(12-15)21-17(22)16-10-5-11-20-18(16)25-14-7-2-1-3-8-14/h1-12H,(H3,19,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.233 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.4417	SlogP: 3.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0831885	Sterimol/B1: 2.86635	Sterimol/B2: 3.70792	Sterimol/B3: 4.3283
Sterimol/B4: 8.38575	Sterimol/L: 15.872

Surface and Volume Properties
Accessible surface: 610.836	Positive charged surface: 303.812	Negative charged surface: 307.024	Volume: 321.5
Hydrophobic surface: 464.899	Hydrophilic surface: 145.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02167323
MAYBRIDGE-ZINC04325281