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MMsINC code: MMs01891412

Type: Neutral
Formula: C₁₈H₁₃NO₄S₂

SMILES:

S1\C(=C\C=C\c2occc2)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C18H13NO4S2/c20-16-14(10-4-8-13-9-5-11-23-13)25-18(24)19(16)15(17(21)22)12-6-2-1-3-7-12/h1-11,15H,(H,21,22)/b8-4+,14-10-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5798 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -6.25908	SlogP: 3.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0858037	Sterimol/B1: 2.49104	Sterimol/B2: 4.11317	Sterimol/B3: 4.42178
Sterimol/B4: 8.21897	Sterimol/L: 16.8083

Surface and Volume Properties
Accessible surface: 602.664	Positive charged surface: 248.206	Negative charged surface: 354.459	Volume: 324.875
Hydrophobic surface: 401.003	Hydrophilic surface: 201.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01891413
IBS-ZINC04745750