MMsINC Database Search


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MMsINC code: MMs02247541

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(OC)cc2nccnc12)c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O3S/c1-11-3-5-13(6-4-11)23(20,21)19-15-10-12(22-2)9-14-16(15)18-8-7-17-14/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1291 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -2.87022	SlogP: 2.74762	Reactive groups: 0

Topological Properties
Globularity: 0.29942	Sterimol/B1: 2.32399	Sterimol/B2: 4.72543	Sterimol/B3: 6.92011
Sterimol/B4: 7.12666	Sterimol/L: 12.6928

Surface and Volume Properties
Accessible surface: 536.487	Positive charged surface: 352.073	Negative charged surface: 184.414	Volume: 290.125
Hydrophobic surface: 415.061	Hydrophilic surface: 121.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.