MMsINC Database Search


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MMsINC code: MMs02719686

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C(=O)NC2CCCCC2)c(OC)cc1

InChI:

InChI=1/C19H23N3O4S/c1-26-18-10-9-16(27(24,25)22-15-8-5-11-20-13-15)12-17(18)19(23)21-14-6-3-2-4-7-14/h5,8-14,22H,2-4,6-7H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4616 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.45623	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.095057	Sterimol/B1: 2.29887	Sterimol/B2: 4.21779	Sterimol/B3: 4.96313
Sterimol/B4: 9.09441	Sterimol/L: 17.281

Surface and Volume Properties
Accessible surface: 638.859	Positive charged surface: 462.784	Negative charged surface: 176.075	Volume: 355
Hydrophobic surface: 505.2	Hydrophilic surface: 133.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.