MMsINC Database Search


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MMsINC code: MMs02592940

Type: Ionized
Formula: C₁₉H₁₄NO₃S₂-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(c2cc(ccc2C)C)C1=S

InChI:

InChI=1/C19H15NO3S2/c1-11-3-4-12(2)15(9-11)20-17(21)16(25-19(20)24)10-13-5-7-14(8-6-13)18(22)23/h3-10H,1-2H3,(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7349 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.92605	SlogP: 3.07274	Reactive groups: 0

Topological Properties
Globularity: 0.0454074	Sterimol/B1: 2.27518	Sterimol/B2: 3.45272	Sterimol/B3: 5.21321
Sterimol/B4: 7.1642	Sterimol/L: 17.9126

Surface and Volume Properties
Accessible surface: 604.565	Positive charged surface: 272.638	Negative charged surface: 331.927	Volume: 332
Hydrophobic surface: 393.793	Hydrophilic surface: 210.772

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

MMs02592939
OTAVA-ZINC05371696