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MMsINC code: MMs03634058

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S₂-

SMILES:

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

InChI:

InChI=1/C16H14N2O3S2/c1-2-17-8-10(11-5-3-4-6-12(11)17)7-13-15(21)18(9-14(19)20)16(22)23-13/h3-8H,2,9H2,1H3,(H,19,20)/p-1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8943 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -5.00536	SlogP: 1.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0656961	Sterimol/B1: 2.51843	Sterimol/B2: 2.68947	Sterimol/B3: 4.28478
Sterimol/B4: 8.14105	Sterimol/L: 15.2777

Surface and Volume Properties
Accessible surface: 567.335	Positive charged surface: 256.633	Negative charged surface: 304.569	Volume: 302
Hydrophobic surface: 317.261	Hydrophilic surface: 250.074

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

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Parent related molecule:

MMs03634057
PUBCHEM-ZINC06243890