MMsINC Database Search


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MMsINC code: MMs02595935

Type: Neutral
Formula: C₂₁H₁₅N₃O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N/C/1=N/c1ccc(
cc1)C

InChI:

InChI=1/C21H15N3O4S/c1-13-6-8-14(9-7-13)22-21-23-20(25)19(29-21)12-15-10-11-18(28-15)16-4-2-3-5-17(16)24(26)27/h2-12H,1H3,(H,22,23,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.098 kcal/mol

Physical Properties
Molecular Weight: 405.434 g/mol	logS: -8.42019	SlogP: 5.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0406886	Sterimol/B1: 3.95959	Sterimol/B2: 4.07923	Sterimol/B3: 4.64388
Sterimol/B4: 5.03721	Sterimol/L: 19.6312

Surface and Volume Properties
Accessible surface: 646.774	Positive charged surface: 330.938	Negative charged surface: 315.837	Volume: 356.5
Hydrophobic surface: 484.514	Hydrophilic surface: 162.26

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.