MMsINC Database Search


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MMsINC code: MMs02254333

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S=C(N(CC)c1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C17H17NO2S/c1-3-18(16(21)13-7-5-4-6-8-13)15-11-9-14(10-12-15)17(19)20-2/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.14 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -5.42972	SlogP: 3.6752	Reactive groups: 0

Topological Properties
Globularity: 0.10937	Sterimol/B1: 2.41959	Sterimol/B2: 4.41527	Sterimol/B3: 4.69368
Sterimol/B4: 8.5457	Sterimol/L: 14.9521

Surface and Volume Properties
Accessible surface: 543.1	Positive charged surface: 315.353	Negative charged surface: 227.747	Volume: 298.75
Hydrophobic surface: 429.403	Hydrophilic surface: 113.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.