MMsINC Database Search


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MMsINC code: MMs03833267

Type: Neutral
Formula: C₂₀H₁₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C20H17N3O4S/c1-27-17-9-4-15(5-10-17)12-18-13-21-20(28-18)22-19(24)11-6-14-2-7-16(8-3-14)23(25)26/h2-11,13H,12H2,1H3,(H,21,22,24)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.304 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -6.12852	SlogP: 4.30257	Reactive groups: 0

Topological Properties
Globularity: 0.0726784	Sterimol/B1: 2.21864	Sterimol/B2: 3.61356	Sterimol/B3: 5.66747
Sterimol/B4: 7.86225	Sterimol/L: 16.9381

Surface and Volume Properties
Accessible surface: 655.123	Positive charged surface: 377.432	Negative charged surface: 277.692	Volume: 354.75
Hydrophobic surface: 513.359	Hydrophilic surface: 141.764

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.