MMsINC Database Search


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MMsINC code: MMs02046654

Type: Ionized
Formula: C₁₈H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)C)\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C18H15NO4S2/c1-11-7-8-13(23-11)10-15-16(20)19(18(24)25-15)14(17(21)22)9-12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,21,22)/p-1/b15-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9319 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -6.38857	SlogP: 2.15039	Reactive groups: 0

Topological Properties
Globularity: 0.245346	Sterimol/B1: 2.19708	Sterimol/B2: 5.11936	Sterimol/B3: 6.61544
Sterimol/B4: 7.07934	Sterimol/L: 12.6403

Surface and Volume Properties
Accessible surface: 584.626	Positive charged surface: 265.568	Negative charged surface: 319.059	Volume: 328.5
Hydrophobic surface: 403.141	Hydrophilic surface: 181.485

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:

MMs02046653
IFLAB-ZINC04356932