MMsINC Database Search


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MMsINC code: MMs02040421

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

S\1\C(=C\c2occc2)\C(=O)N(CC=C)/C/1=N\S(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H18N2O4S2/c1-3-11-21-18(22)17(13-15-6-5-12-25-15)26-19(21)20-27(23,24)16-9-7-14(4-2)8-10-16/h3,5-10,12-13H,1,4,11H2,2H3/b17-13-,20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6113 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -6.36333	SlogP: 3.68917	Reactive groups: 0

Topological Properties
Globularity: 0.0388129	Sterimol/B1: 2.74813	Sterimol/B2: 4.22427	Sterimol/B3: 5.36258
Sterimol/B4: 8.07521	Sterimol/L: 18.881

Surface and Volume Properties
Accessible surface: 654.914	Positive charged surface: 328.815	Negative charged surface: 326.099	Volume: 354.875
Hydrophobic surface: 466.164	Hydrophilic surface: 188.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.