MMsINC Database Search


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MMsINC code: MMs03716595

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19N3O2S/c1-17(2,3)13-5-8-15(9-6-13)23(21,22)20-14-7-4-12-11-18-19-16(12)10-14/h4-11,20H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9555 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.34902	SlogP: 3.6612	Reactive groups: 0

Topological Properties
Globularity: 0.152187	Sterimol/B1: 3.63879	Sterimol/B2: 4.16846	Sterimol/B3: 5.14176
Sterimol/B4: 5.93602	Sterimol/L: 13.9613

Surface and Volume Properties
Accessible surface: 551.086	Positive charged surface: 329.293	Negative charged surface: 216.685	Volume: 305.25
Hydrophobic surface: 357.947	Hydrophilic surface: 193.139

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.