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MMsINC code: MMs01118968

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S₂-

SMILES:

S1\C(=C\c2c3c(n(c2)C(=O)C)cccc3)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C16H12N2O4S2/c1-9(19)17-7-10(11-4-2-3-5-12(11)17)6-13-15(22)18(8-14(20)21)16(23)24-13/h2-7H,8H2,1H3,(H,20,21)/p-1/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9175 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -5.07282	SlogP: 1.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0860961	Sterimol/B1: 2.50237	Sterimol/B2: 3.17301	Sterimol/B3: 4.85532
Sterimol/B4: 8.34628	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 556.577	Positive charged surface: 223.179	Negative charged surface: 327.357	Volume: 302.625
Hydrophobic surface: 296.697	Hydrophilic surface: 259.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01118967
CHEMSTAR-ZINC04555429