MMsINC Database Search


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MMsINC code: MMs01565012

Type: Neutral
Formula: C₁₉H₂₁NO₄S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C19H21NO4S2/c1-13-10-20(11-14(2)24-13)18(21)12-23-19(22)16(17-6-4-8-26-17)9-15-5-3-7-25-15/h3-9,13-14H,10-12H2,1-2H3/b16-9+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.937 kcal/mol

Physical Properties
Molecular Weight: 391.512 g/mol	logS: -4.67574	SlogP: 3.5292	Reactive groups: 0

Topological Properties
Globularity: 0.0261565	Sterimol/B1: 3.47515	Sterimol/B2: 3.52635	Sterimol/B3: 3.71384
Sterimol/B4: 7.02714	Sterimol/L: 18.6037

Surface and Volume Properties
Accessible surface: 649.497	Positive charged surface: 390.132	Negative charged surface: 259.365	Volume: 356.875
Hydrophobic surface: 531.794	Hydrophilic surface: 117.703

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.