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MMsINC code: MMs02801911

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

S1\C(=C/c2cc(n(c2C)-c2ccc(cc2C)C(O)=O)C)\C(=O)NC1=S

InChI:

InChI=1/C18H16N2O3S2/c1-9-6-12(17(22)23)4-5-14(9)20-10(2)7-13(11(20)3)8-15-16(21)19-18(24)25-15/h4-8H,1-3H3,(H,22,23)(H,19,21,24)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5687 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -5.26168	SlogP: 3.58956	Reactive groups: 0

Topological Properties
Globularity: 0.0883868	Sterimol/B1: 2.22603	Sterimol/B2: 4.53821	Sterimol/B3: 4.73266
Sterimol/B4: 6.14874	Sterimol/L: 18.7066

Surface and Volume Properties
Accessible surface: 595.491	Positive charged surface: 288.896	Negative charged surface: 306.595	Volume: 332.375
Hydrophobic surface: 307.191	Hydrophilic surface: 288.3

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02801912
PUBCHEM-ZINC01410503