MMsINC Database Search


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MMsINC code: MMs01450927

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C19H23N3O4S/c1-21(2)27(24,25)18-9-3-15(4-10-18)19(23)20-16-5-7-17(8-6-16)22-11-13-26-14-12-22/h3-10H,11-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.691 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.48732	SlogP: 2.0258	Reactive groups: 0

Topological Properties
Globularity: 0.0288274	Sterimol/B1: 1.969	Sterimol/B2: 3.56846	Sterimol/B3: 4.08669
Sterimol/B4: 5.90169	Sterimol/L: 20.0392

Surface and Volume Properties
Accessible surface: 645.428	Positive charged surface: 449.076	Negative charged surface: 196.352	Volume: 357.125
Hydrophobic surface: 526.551	Hydrophilic surface: 118.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.