MMsINC Database Search


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MMsINC code: MMs00353889

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C18H15N3O4S/c1-25-13-7-8-14(15(10-13)21(23)24)20-17(22)11-26-16-6-2-4-12-5-3-9-19-18(12)16/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.303 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -5.83186	SlogP: 3.8824	Reactive groups: 0

Topological Properties
Globularity: 0.00997768	Sterimol/B1: 2.50323	Sterimol/B2: 2.9541	Sterimol/B3: 3.03302
Sterimol/B4: 7.6265	Sterimol/L: 19.183

Surface and Volume Properties
Accessible surface: 607.288	Positive charged surface: 345.927	Negative charged surface: 255.939	Volume: 320.625
Hydrophobic surface: 445.938	Hydrophilic surface: 161.35

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.