MMsINC Database Search


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MMsINC code: MMs00140563

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)NCc1ncccc1)C

InChI:

InChI=1/C15H17N3O3S/c1-18(22(2,20)21)14-9-4-3-8-13(14)15(19)17-11-12-7-5-6-10-16-12/h3-10H,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3442 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.10725	SlogP: 1.6738	Reactive groups: 0

Topological Properties
Globularity: 0.096935	Sterimol/B1: 2.2094	Sterimol/B2: 3.60267	Sterimol/B3: 5.82153
Sterimol/B4: 6.81548	Sterimol/L: 15.6097

Surface and Volume Properties
Accessible surface: 543.997	Positive charged surface: 340.384	Negative charged surface: 203.614	Volume: 291.5
Hydrophobic surface: 454.849	Hydrophilic surface: 89.148

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.