MMsINC Database Search


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MMsINC code: MMs02698924

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C17H20N2O3S/c1-2-17(20)19-15-8-10-16(11-9-15)23(21,22)18-13-12-14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0347 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.46345	SlogP: 2.55607	Reactive groups: 0

Topological Properties
Globularity: 0.053525	Sterimol/B1: 3.1125	Sterimol/B2: 4.0559	Sterimol/B3: 4.1275
Sterimol/B4: 6.81313	Sterimol/L: 18.104

Surface and Volume Properties
Accessible surface: 602.656	Positive charged surface: 354.27	Negative charged surface: 248.385	Volume: 315.25
Hydrophobic surface: 453.57	Hydrophilic surface: 149.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.