MMsINC Database Search


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MMsINC code: MMs01630433

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2ccncc2)c(OCC)cc1

InChI:

InChI=1/C19H23N3O4S/c1-2-26-18-7-6-16(27(24,25)22-12-4-3-5-13-22)14-17(18)21-19(23)15-8-10-20-11-9-15/h6-11,14H,2-5,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2685 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.14203	SlogP: 2.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0689342	Sterimol/B1: 2.5745	Sterimol/B2: 3.06572	Sterimol/B3: 4.87898
Sterimol/B4: 11.0075	Sterimol/L: 16.164

Surface and Volume Properties
Accessible surface: 649.337	Positive charged surface: 451.74	Negative charged surface: 197.597	Volume: 357.125
Hydrophobic surface: 522.564	Hydrophilic surface: 126.773

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.