MMsINC Database Search


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MMsINC code: MMs02152728

Type: Neutral
Formula: C₁₆H₁₆O₃S₃

SMILES:

s1c(c2c(C(=O)CC(C2)(C)C)c1Sc1sccc1)C(OC)=O

InChI:

InChI=1/C16H16O3S3/c1-16(2)7-9-12(10(17)8-16)15(21-11-5-4-6-20-11)22-13(9)14(18)19-3/h4-6H,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5319 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -6.29772	SlogP: 4.90247	Reactive groups: 0

Topological Properties
Globularity: 0.122626	Sterimol/B1: 2.81981	Sterimol/B2: 3.21786	Sterimol/B3: 5.26072
Sterimol/B4: 9.17613	Sterimol/L: 13.9035

Surface and Volume Properties
Accessible surface: 555.819	Positive charged surface: 310.401	Negative charged surface: 245.418	Volume: 306
Hydrophobic surface: 460.119	Hydrophilic surface: 95.7

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.