MMsINC Database Search


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MMsINC code: MMs02885790

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S₃

SMILES:

S(=O)(=O)(NCCSS(=O)(=O)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C15H20N2O4S3/c1-17(2)14-8-4-7-13-12(14)6-5-9-15(13)24(20,21)16-10-11-22-23(3,18)19/h4-9,16H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.551 kcal/mol

Physical Properties
Molecular Weight: 388.533 g/mol	logS: -4.24312	SlogP: 1.8769	Reactive groups: 0

Topological Properties
Globularity: 0.115087	Sterimol/B1: 2.36143	Sterimol/B2: 4.17734	Sterimol/B3: 5.75558
Sterimol/B4: 7.2839	Sterimol/L: 17.1502

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 341.384	Negative charged surface: 251.927	Volume: 331.75
Hydrophobic surface: 425.607	Hydrophilic surface: 173.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.