MMsINC Database Search


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MMsINC code: MMs03120442

Type: Neutral
Formula: C₁₉H₁₆O₃S₃

SMILES:

s1cc(cc1C(=O)C)C(c1cc(sc1)C(=O)C)c1cc(sc1)C(=O)C

InChI:

InChI=1/C19H16O3S3/c1-10(20)16-4-13(7-23-16)19(14-5-17(11(2)21)24-8-14)15-6-18(12(3)22)25-9-15/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.058 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.18709	SlogP: 5.6591	Reactive groups: 0

Topological Properties
Globularity: 0.151225	Sterimol/B1: 2.34838	Sterimol/B2: 3.68964	Sterimol/B3: 3.80313
Sterimol/B4: 12.528	Sterimol/L: 15.3996

Surface and Volume Properties
Accessible surface: 617.76	Positive charged surface: 255.919	Negative charged surface: 361.841	Volume: 340.375
Hydrophobic surface: 493.992	Hydrophilic surface: 123.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.