MMsINC Database Search


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MMsINC code: MMs03762183

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1c(noc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C14H17N3O3S/c1-9-5-7-13(8-6-9)21(18,19)17-15-10(2)14-11(3)16-20-12(14)4/h5-8,17H,1-4H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5166 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.56585	SlogP: 2.30236	Reactive groups: 0

Topological Properties
Globularity: 0.168812	Sterimol/B1: 3.81684	Sterimol/B2: 4.26239	Sterimol/B3: 5.34134
Sterimol/B4: 5.62964	Sterimol/L: 15.109

Surface and Volume Properties
Accessible surface: 540.962	Positive charged surface: 276.729	Negative charged surface: 264.233	Volume: 279.75
Hydrophobic surface: 439.615	Hydrophilic surface: 101.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.