MMsINC Database Search


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MMsINC code: MMs03525862

Type: Neutral
Formula: C₁₉H₁₇NO₃S₂

SMILES:

S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(CC(OCCC)=O)C1=S

InChI:

InChI=1/C19H17NO3S2/c1-2-10-23-17(21)12-20-18(22)16(25-19(20)24)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11H,2,10,12H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3191 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -7.05298	SlogP: 3.9942	Reactive groups: 1

Topological Properties
Globularity: 0.0341722	Sterimol/B1: 2.89865	Sterimol/B2: 3.31923	Sterimol/B3: 3.73897
Sterimol/B4: 8.50991	Sterimol/L: 18.4215

Surface and Volume Properties
Accessible surface: 629.54	Positive charged surface: 329.486	Negative charged surface: 288.324	Volume: 336.5
Hydrophobic surface: 441.535	Hydrophilic surface: 188.005

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.