MMsINC Database Search


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MMsINC code: MMs01511592

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1c(n[nH]c1C)C

InChI:

InChI=1/C18H19N3O2S/c1-13-18(14(2)20-19-13)24(22,23)21-17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,21H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5537 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.91247	SlogP: 3.41811	Reactive groups: 0

Topological Properties
Globularity: 0.136995	Sterimol/B1: 2.18481	Sterimol/B2: 3.35487	Sterimol/B3: 4.79249
Sterimol/B4: 8.35822	Sterimol/L: 14.414

Surface and Volume Properties
Accessible surface: 540.937	Positive charged surface: 303.065	Negative charged surface: 237.872	Volume: 318.5
Hydrophobic surface: 434.646	Hydrophilic surface: 106.291

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.