MMsINC Database Search


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MMsINC code: MMs01626435

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H19N3O3S/c1-25(23,24)21-15-6-4-5-13(11-15)18(22)19-10-9-14-12-20-17-8-3-2-7-16(14)17/h2-8,11-12,20-21H,9-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9779 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.48826	SlogP: 2.51187	Reactive groups: 0

Topological Properties
Globularity: 0.0468386	Sterimol/B1: 2.5831	Sterimol/B2: 3.56834	Sterimol/B3: 3.8992
Sterimol/B4: 6.65542	Sterimol/L: 19.1086

Surface and Volume Properties
Accessible surface: 617.376	Positive charged surface: 345.222	Negative charged surface: 266.75	Volume: 328.25
Hydrophobic surface: 435.697	Hydrophilic surface: 181.679

Pharmacophoric Properties
Hydrogen bond donors: 3	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.