MMsINC Database Search


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MMsINC code: MMs01053849

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(C)C)c1ccc(-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7562 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.70499	SlogP: 3.7965	Reactive groups: 0

Topological Properties
Globularity: 0.0982859	Sterimol/B1: 3.9757	Sterimol/B2: 3.99901	Sterimol/B3: 4.15341
Sterimol/B4: 7.62002	Sterimol/L: 15.8512

Surface and Volume Properties
Accessible surface: 581.066	Positive charged surface: 334.966	Negative charged surface: 246.1	Volume: 321.75
Hydrophobic surface: 429.376	Hydrophilic surface: 151.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.