MMsINC Database Search


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MMsINC code: MMs03055402

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1-c1[nH]nc(N)c1)C

InChI:

InChI=1/C17H17N3O2S/c1-12-7-8-16(14(9-12)15-10-17(18)20-19-15)23(21,22)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8379 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.63075	SlogP: 3.20762	Reactive groups: 0

Topological Properties
Globularity: 0.0710256	Sterimol/B1: 2.58199	Sterimol/B2: 4.0459	Sterimol/B3: 4.18482
Sterimol/B4: 7.00287	Sterimol/L: 15.5501

Surface and Volume Properties
Accessible surface: 541.068	Positive charged surface: 307.5	Negative charged surface: 233.568	Volume: 301.25
Hydrophobic surface: 384.581	Hydrophilic surface: 156.487

Pharmacophoric Properties
Hydrogen bond donors: 3	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.