MMsINC Database Search


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MMsINC code: MMs02932338

Type: Neutral
Formula: C₁₉H₁₉NO₃S₂

SMILES:

S1\C(=C\c2sc(cc2)CC)\C(=O)N(CCOc2ccc(cc2)C)C1=O

InChI:

InChI=1/C19H19NO3S2/c1-3-15-8-9-16(24-15)12-17-18(21)20(19(22)25-17)10-11-23-14-6-4-13(2)5-7-14/h4-9,12H,3,10-11H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.829 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -5.62514	SlogP: 4.73419	Reactive groups: 0

Topological Properties
Globularity: 0.07778	Sterimol/B1: 2.45239	Sterimol/B2: 3.57799	Sterimol/B3: 4.32823
Sterimol/B4: 9.2923	Sterimol/L: 16.671

Surface and Volume Properties
Accessible surface: 636.539	Positive charged surface: 365.587	Negative charged surface: 270.952	Volume: 343
Hydrophobic surface: 512.533	Hydrophilic surface: 124.006

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.