MMsINC Database Search


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MMsINC code: MMs01678171

Type: Neutral
Formula: C₁₉H₁₉NO₃S₂

SMILES:

S1CC(=O)N(CC2Oc3c(OC2)cccc3)C1c1ccc(SC)cc1

InChI:

InChI=1/C19H19NO3S2/c1-24-15-8-6-13(7-9-15)19-20(18(21)12-25-19)10-14-11-22-16-4-2-3-5-17(16)23-14/h2-9,14,19H,10-12H2,1H3/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6646 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -5.51181	SlogP: 3.918	Reactive groups: 0

Topological Properties
Globularity: 0.174215	Sterimol/B1: 2.19823	Sterimol/B2: 4.39143	Sterimol/B3: 4.39158
Sterimol/B4: 10.1107	Sterimol/L: 14.9927

Surface and Volume Properties
Accessible surface: 601.767	Positive charged surface: 340.725	Negative charged surface: 261.042	Volume: 342.125
Hydrophobic surface: 476.327	Hydrophilic surface: 125.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.