MMsINC Database Search


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MMsINC code: MMs02099246

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S

SMILES:

S1c2cc(OCC)ccc2-n2cc(nc12)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H13N3O3S/c1-2-23-13-6-7-15-16(9-13)24-17-18-14(10-19(15)17)11-4-3-5-12(8-11)20(21)22/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8224 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -6.47576	SlogP: 4.3108	Reactive groups: 0

Topological Properties
Globularity: 0.00363767	Sterimol/B1: 2.39432	Sterimol/B2: 2.39471	Sterimol/B3: 4.2319
Sterimol/B4: 5.4273	Sterimol/L: 19.8443

Surface and Volume Properties
Accessible surface: 573.904	Positive charged surface: 268.827	Negative charged surface: 305.078	Volume: 299.375
Hydrophobic surface: 416.997	Hydrophilic surface: 156.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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.