MMsINC Database Search


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MMsINC code: MMs02171361

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

S(CC(=O)NCCSCc1occc1)c1cc(OC)ccc1

InChI:

InChI=1/C16H19NO3S2/c1-19-13-4-2-6-15(10-13)22-12-16(18)17-7-9-21-11-14-5-3-8-20-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9646 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -5.14058	SlogP: 3.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0120078	Sterimol/B1: 3.03732	Sterimol/B2: 3.43394	Sterimol/B3: 3.61993
Sterimol/B4: 4.37135	Sterimol/L: 23.3344

Surface and Volume Properties
Accessible surface: 636.525	Positive charged surface: 385.607	Negative charged surface: 250.918	Volume: 314.625
Hydrophobic surface: 492.157	Hydrophilic surface: 144.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.