MMsINC Database Search


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MMsINC code: MMs00751555

Type: Ionized
Formula: C₁₈H₁₂NO₃S₂-

SMILES:

S1\C(=C\c2ccccc2C(=O)[O-])\C(=O)N(c2ccccc2C)C1=S

InChI:

InChI=1/C18H13NO3S2/c1-11-6-2-5-9-14(11)19-16(20)15(24-18(19)23)10-12-7-3-4-8-13(12)17(21)22/h2-10H,1H3,(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5621 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -6.45213	SlogP: 2.76432	Reactive groups: 0

Topological Properties
Globularity: 0.064409	Sterimol/B1: 2.56618	Sterimol/B2: 4.02427	Sterimol/B3: 4.99652
Sterimol/B4: 6.18346	Sterimol/L: 16.5655

Surface and Volume Properties
Accessible surface: 557.38	Positive charged surface: 241.283	Negative charged surface: 316.098	Volume: 314.75
Hydrophobic surface: 371.11	Hydrophilic surface: 186.27

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:

MMs00751554
CHEMBRIDGE-ZINC03003628