MMsINC Database Search


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MMsINC code: MMs02594182

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S₂-

SMILES:

S1\C(=C\c2ccn(c2)C)\C(=O)N(c2cc(C(=O)[O-])c(O)cc2)C1=S

InChI:

InChI=1/C16H12N2O4S2/c1-17-5-4-9(8-17)6-13-14(20)18(16(23)24-13)10-2-3-12(19)11(7-10)15(21)22/h2-8,19H,1H3,(H,21,22)/p-1/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7521 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -4.26694	SlogP: 1.8592	Reactive groups: 0

Topological Properties
Globularity: 0.0317108	Sterimol/B1: 2.48644	Sterimol/B2: 3.93675	Sterimol/B3: 4.11632
Sterimol/B4: 7.54538	Sterimol/L: 15.7931

Surface and Volume Properties
Accessible surface: 562.687	Positive charged surface: 247.639	Negative charged surface: 315.048	Volume: 302.375
Hydrophobic surface: 275.751	Hydrophilic surface: 286.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02594181
OTAVA-ZINC05374033