MMsINC Database Search


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MMsINC code: MMs00334124

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C)c(OCC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C19H23N3O4S/c1-15-12-17(27(24,25)22-10-4-5-11-22)7-8-18(15)26-14-19(23)21-13-16-6-2-3-9-20-16/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0442 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.89692	SlogP: 2.13612	Reactive groups: 0

Topological Properties
Globularity: 0.0535501	Sterimol/B1: 2.28797	Sterimol/B2: 3.20464	Sterimol/B3: 5.32363
Sterimol/B4: 8.16444	Sterimol/L: 19.5639

Surface and Volume Properties
Accessible surface: 678.732	Positive charged surface: 452.226	Negative charged surface: 226.507	Volume: 359.5
Hydrophobic surface: 548.016	Hydrophilic surface: 130.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.