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MMsINC code: MMs02629612

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(CC(=O)c1ccc([N+](=O)[O-])cc1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H15N3O3S/c1-10-7-14-15(8-11(10)2)19-17(18-14)24-9-16(21)12-3-5-13(6-4-12)20(22)23/h3-8H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3778 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -7.26504	SlogP: 4.06294	Reactive groups: 0

Topological Properties
Globularity: 0.00493927	Sterimol/B1: 2.37748	Sterimol/B2: 2.51215	Sterimol/B3: 4.73663
Sterimol/B4: 5.03273	Sterimol/L: 19.1311

Surface and Volume Properties
Accessible surface: 587.866	Positive charged surface: 286.85	Negative charged surface: 301.017	Volume: 305.5
Hydrophobic surface: 387.909	Hydrophilic surface: 199.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.