MMsINC Database Search


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MMsINC code: MMs00484445

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(CCC(NC(=O)C)C(Oc1c2c(ccc1)cccc2)=O)C

InChI:

InChI=1/C17H19NO3S/c1-12(19)18-15(10-11-22-2)17(20)21-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,15H,10-11H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8265 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.9825	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.102616	Sterimol/B1: 2.25683	Sterimol/B2: 2.57368	Sterimol/B3: 5.55353
Sterimol/B4: 7.90881	Sterimol/L: 16.5581

Surface and Volume Properties
Accessible surface: 589.288	Positive charged surface: 330.7	Negative charged surface: 248.518	Volume: 305.625
Hydrophobic surface: 490.777	Hydrophilic surface: 98.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.