MMsINC Database Search


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MMsINC code: MMs03427436

Type: Neutral
Formula: C₁₄H₁₆O₄S₂

SMILES:

S(C(COC(=O)c1ccccc1)CSC(=O)C)C(=O)C

InChI:

InChI=1/C14H16O4S2/c1-10(15)19-9-13(20-11(2)16)8-18-14(17)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0438 kcal/mol

Physical Properties
Molecular Weight: 312.41 g/mol	logS: -4.53971	SlogP: 2.7714	Reactive groups: 0

Topological Properties
Globularity: 0.134147	Sterimol/B1: 2.56376	Sterimol/B2: 3.45435	Sterimol/B3: 4.33334
Sterimol/B4: 10.0939	Sterimol/L: 15.1509

Surface and Volume Properties
Accessible surface: 566.785	Positive charged surface: 304.401	Negative charged surface: 262.384	Volume: 283.25
Hydrophobic surface: 415.219	Hydrophilic surface: 151.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.