MMsINC Database Search


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

MMsINC code: MMs02046630

Type: Ionized
Formula: C₁₇H₁₂NO₄S₂-

SMILES:

S1\C(=C/c2occc2)\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C17H13NO4S2/c19-15-14(10-12-7-4-8-22-12)24-17(23)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/p-1/b14-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4395 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -6.07518	SlogP: 1.84197	Reactive groups: 0

Topological Properties
Globularity: 0.222527	Sterimol/B1: 2.3573	Sterimol/B2: 4.07718	Sterimol/B3: 4.11432
Sterimol/B4: 8.91362	Sterimol/L: 13.3922

Surface and Volume Properties
Accessible surface: 541.244	Positive charged surface: 223.032	Negative charged surface: 318.213	Volume: 311.625
Hydrophobic surface: 353.78	Hydrophilic surface: 187.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02046629
IFLAB-ZINC04356900