MMsINC Database Search


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MMsINC code: MMs01053843

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H19N3O2S/c1-13-11-14(2)18(15(3)12-13)20-24(22,23)17-7-5-16(6-8-17)21-10-4-9-19-21/h4-12,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4022 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.99549	SlogP: 3.59836	Reactive groups: 0

Topological Properties
Globularity: 0.14605	Sterimol/B1: 2.18437	Sterimol/B2: 3.78472	Sterimol/B3: 4.81599
Sterimol/B4: 9.12565	Sterimol/L: 15.064

Surface and Volume Properties
Accessible surface: 554.392	Positive charged surface: 313.97	Negative charged surface: 240.422	Volume: 320.375
Hydrophobic surface: 457.534	Hydrophilic surface: 96.858

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.