MMsINC Database Search


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MMsINC code: MMs02747939

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

S(CCC(=O)c1ccccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C17H16O3S/c1-20-17(19)14-9-5-6-10-16(14)21-12-11-15(18)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9657 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -4.76918	SlogP: 3.8383	Reactive groups: 0

Topological Properties
Globularity: 0.00653097	Sterimol/B1: 1.969	Sterimol/B2: 2.37312	Sterimol/B3: 2.3777
Sterimol/B4: 8.51074	Sterimol/L: 17.3806

Surface and Volume Properties
Accessible surface: 558.522	Positive charged surface: 343.188	Negative charged surface: 215.335	Volume: 289.375
Hydrophobic surface: 471.271	Hydrophilic surface: 87.251

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.