MMsINC Database Search


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MMsINC code: MMs02141931

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1nccc(c1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H17N3O3S/c1-3-12-8-9-16-15(10-12)18-22(20,21)14-6-4-13(5-7-14)17-11(2)19/h4-10H,3H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5489 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.29843	SlogP: 2.40317	Reactive groups: 0

Topological Properties
Globularity: 0.0749593	Sterimol/B1: 3.07677	Sterimol/B2: 3.10403	Sterimol/B3: 4.3864
Sterimol/B4: 6.56576	Sterimol/L: 17.4635

Surface and Volume Properties
Accessible surface: 554.643	Positive charged surface: 329.768	Negative charged surface: 224.875	Volume: 288.5
Hydrophobic surface: 386.717	Hydrophilic surface: 167.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.