MMsINC Database Search


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MMsINC code: MMs03028453

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

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

InChI:

InChI=1/C14H15N3O2S/c1-10(15)17-12-4-8-14(9-5-12)20(18,19)13-6-2-11(16)3-7-13/h2-9H,16H2,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4774 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.48052	SlogP: 2.1102	Reactive groups: 0

Topological Properties
Globularity: 0.101989	Sterimol/B1: 2.56	Sterimol/B2: 2.57048	Sterimol/B3: 5.46793
Sterimol/B4: 5.81797	Sterimol/L: 16.1101

Surface and Volume Properties
Accessible surface: 506.826	Positive charged surface: 292.254	Negative charged surface: 214.572	Volume: 265.25
Hydrophobic surface: 328.249	Hydrophilic surface: 178.577

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.