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MMsINC code: MMs01891410

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2761 kcal/mol

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

Topological Properties
Globularity: 0.0874169	Sterimol/B1: 2.48645	Sterimol/B2: 4.00024	Sterimol/B3: 4.52797
Sterimol/B4: 8.24778	Sterimol/L: 16.7097

Surface and Volume Properties
Accessible surface: 603.646	Positive charged surface: 252.618	Negative charged surface: 351.027	Volume: 324
Hydrophobic surface: 400.546	Hydrophilic surface: 203.1

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

MMs01891411
IBS-ZINC04745747