MMsINC Database Search


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MMsINC code: MMs00588604

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(Cc1ccccc1OC)c1[nH]cc(n1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O3S/c1-23-16-5-3-2-4-13(16)11-24-17-18-10-15(19-17)12-6-8-14(9-7-12)20(21)22/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5215 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -6.61593	SlogP: 4.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0920495	Sterimol/B1: 2.411	Sterimol/B2: 4.08172	Sterimol/B3: 6.22117
Sterimol/B4: 7.2601	Sterimol/L: 18.3488

Surface and Volume Properties
Accessible surface: 596.241	Positive charged surface: 324.004	Negative charged surface: 272.238	Volume: 306.25
Hydrophobic surface: 412.305	Hydrophilic surface: 183.936

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.