MMsINC Database Search


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MMsINC code: MMs01527208

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(N)ccc1C

InChI:

InChI=1/C15H18N2O2S/c1-10-4-7-14(12(3)8-10)17-20(18,19)15-9-13(16)6-5-11(15)2/h4-9,17H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1145 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.56246	SlogP: 2.99486	Reactive groups: 0

Topological Properties
Globularity: 0.253622	Sterimol/B1: 3.02184	Sterimol/B2: 3.41345	Sterimol/B3: 5.54206
Sterimol/B4: 6.52933	Sterimol/L: 11.9397

Surface and Volume Properties
Accessible surface: 493.441	Positive charged surface: 285.288	Negative charged surface: 208.153	Volume: 273.75
Hydrophobic surface: 365.188	Hydrophilic surface: 128.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.