MMsINC Database Search


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MMsINC code: MMs02581877

Type: Neutral
Formula: C₂₀H₁₃N₃O₄S

SMILES:

S\1\C(=C\c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N/C/1=N\c1cccc
c1

InChI:

InChI=1/C20H13N3O4S/c24-19-18(28-20(22-19)21-13-6-2-1-3-7-13)12-14-10-11-17(27-14)15-8-4-5-9-16(15)23(25)26/h1-12H,(H,21,22,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0553 kcal/mol

Physical Properties
Molecular Weight: 391.407 g/mol	logS: -7.94627	SlogP: 4.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0455893	Sterimol/B1: 3.15691	Sterimol/B2: 4.08034	Sterimol/B3: 4.58806
Sterimol/B4: 6.709	Sterimol/L: 17.9091

Surface and Volume Properties
Accessible surface: 621.359	Positive charged surface: 290.099	Negative charged surface: 331.26	Volume: 342
Hydrophobic surface: 463.361	Hydrophilic surface: 157.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.