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MMsINC code: MMs02618397

Type: Neutral
Formula: C₂₀H₁₅NO₃S₂

SMILES:

S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(c2ccc(cc2)C(O)=O)C1=S

InChI:

InChI=1/C20H15NO3S2/c1-13(11-14-5-3-2-4-6-14)12-17-18(22)21(20(25)26-17)16-9-7-15(8-10-16)19(23)24/h2-12H,1H3,(H,23,24)/b13-11-,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.828 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -7.18088	SlogP: 4.7369	Reactive groups: 0

Topological Properties
Globularity: 0.118326	Sterimol/B1: 2.40043	Sterimol/B2: 2.95083	Sterimol/B3: 6.89153
Sterimol/B4: 7.78189	Sterimol/L: 17.5145

Surface and Volume Properties
Accessible surface: 615.039	Positive charged surface: 289.678	Negative charged surface: 325.361	Volume: 343
Hydrophobic surface: 400.538	Hydrophilic surface: 214.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02618398
PHARMEK-ZINC00974449