MMsINC Database Search


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

MMsINC code: MMs02319936

Type: Ionized
Formula: C₁₇H₁₇N₂O₃S₂-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N1C(=CC(NC1=S)(C)C)C)ccc2

InChI:

InChI=1/C17H18N2O3S2/c1-11-10-17(2,3)18-16(23)19(11)15-6-4-5-12-9-13(24(20,21)22)7-8-14(12)15/h4-10H,1-3H3,(H,18,23)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2042 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -6.15724	SlogP: 3.1208	Reactive groups: 0

Topological Properties
Globularity: 0.120434	Sterimol/B1: 2.35976	Sterimol/B2: 5.35713	Sterimol/B3: 5.57675
Sterimol/B4: 7.59863	Sterimol/L: 15.2363

Surface and Volume Properties
Accessible surface: 567.183	Positive charged surface: 260.264	Negative charged surface: 301.79	Volume: 321.375
Hydrophobic surface: 338.756	Hydrophilic surface: 228.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02319935
NCID-ZINC01687229