MMsINC Database Search


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MMsINC code: MMs00258076

Type: Neutral
Formula: C₁₇H₁₃NO₃S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S

InChI:

InChI=1/C17H13NO3S3/c19-15-14(10-12-7-4-8-23-12)24-17(22)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/b14-10-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1658 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -5.86983	SlogP: 3.64517	Reactive groups: 0

Topological Properties
Globularity: 0.116093	Sterimol/B1: 2.53965	Sterimol/B2: 3.95212	Sterimol/B3: 4.4942
Sterimol/B4: 9.03623	Sterimol/L: 14.2212

Surface and Volume Properties
Accessible surface: 556.817	Positive charged surface: 235.833	Negative charged surface: 320.984	Volume: 317.125
Hydrophobic surface: 378.559	Hydrophilic surface: 178.258

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

MMs00258077
ASINEX-ZINC01806842