MMsINC Database Search


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MMsINC code: MMs00254217

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C15H17N3O4S/c1-18(2)23(20,21)13-7-4-11(5-8-13)15(19)17-12-6-9-14(22-3)16-10-12/h4-10H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8259 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.37193	SlogP: 1.5928	Reactive groups: 0

Topological Properties
Globularity: 0.0381227	Sterimol/B1: 1.969	Sterimol/B2: 3.49374	Sterimol/B3: 4.28793
Sterimol/B4: 6.06513	Sterimol/L: 18.9194

Surface and Volume Properties
Accessible surface: 567.982	Positive charged surface: 392.87	Negative charged surface: 175.112	Volume: 299.875
Hydrophobic surface: 450.39	Hydrophilic surface: 117.592

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.