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MMsINC code: MMs03553579

Type: Ionized
Formula: C₁₇H₁₂NO₃S₃-

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C17H13NO3S3/c19-15-14(10-12-7-4-8-23-12)24-17(22)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/p-1/b14-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1238 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -6.13028	SlogP: 2.31047	Reactive groups: 0

Topological Properties
Globularity: 0.232636	Sterimol/B1: 2.48476	Sterimol/B2: 3.93893	Sterimol/B3: 4.82144
Sterimol/B4: 9.18438	Sterimol/L: 12.7909

Surface and Volume Properties
Accessible surface: 561.539	Positive charged surface: 217.139	Negative charged surface: 344.401	Volume: 321.375
Hydrophobic surface: 383.978	Hydrophilic surface: 177.561

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

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Parent related molecule:

MMs03553578
PUBCHEM-ZINC06133306