MMsINC Database Search


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MMsINC code: MMs02593806

Type: Ionized
Formula: C₁₈H₁₂NO₃S₂-

SMILES:

S1\C(=C/c2ccccc2C)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C18H13NO3S2/c1-11-5-2-3-6-12(11)10-15-16(20)19(18(23)24-15)14-8-4-7-13(9-14)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)=76.1242 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -6.76558	SlogP: 2.76432	Reactive groups: 0

Topological Properties
Globularity: 0.0688739	Sterimol/B1: 2.40544	Sterimol/B2: 2.84253	Sterimol/B3: 5.78465
Sterimol/B4: 6.87265	Sterimol/L: 17.527

Surface and Volume Properties
Accessible surface: 569.549	Positive charged surface: 243.958	Negative charged surface: 325.591	Volume: 314.375
Hydrophobic surface: 354.154	Hydrophilic surface: 215.395

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:

MMs02593805
OTAVA-ZINC05373439