MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02584048

Type: Neutral
Formula: C₂₀H₁₇NO₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)CC)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C20H17NO3S2/c1-2-13-8-10-14(11-9-13)12-16-18(22)21(20(25)26-16)17(19(23)24)15-6-4-3-5-7-15/h3-12,17H,2H2,1H3,(H,23,24)/b16-12+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.809 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -6.99083	SlogP: 4.37157	Reactive groups: 0

Topological Properties
Globularity: 0.144447	Sterimol/B1: 3.81008	Sterimol/B2: 3.87874	Sterimol/B3: 5.27732
Sterimol/B4: 7.47849	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 600.982	Positive charged surface: 293.914	Negative charged surface: 307.068	Volume: 347.625
Hydrophobic surface: 381.103	Hydrophilic surface: 219.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02584049
OTAVA-ZINC04425575