MMsINC Database Search


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MMsINC code: MMs00761302

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H15N3O4S/c1-25-15-8-2-12(3-9-15)10-16-11-19-18(26-16)20-17(22)13-4-6-14(7-5-13)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6822 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -5.6227	SlogP: 3.90297	Reactive groups: 0

Topological Properties
Globularity: 0.0659441	Sterimol/B1: 2.30756	Sterimol/B2: 3.70466	Sterimol/B3: 4.44302
Sterimol/B4: 7.20128	Sterimol/L: 19.9101

Surface and Volume Properties
Accessible surface: 617.798	Positive charged surface: 338.458	Negative charged surface: 279.34	Volume: 325.125
Hydrophobic surface: 463.987	Hydrophilic surface: 153.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.