MMsINC Database Search


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MMsINC code: MMs01954226

Type: Neutral
Formula: C₁₇H₁₉NO₅S₃

SMILES:

S1\C(=C/c2cc(OC)ccc2OC)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C17H19NO5S3/c1-22-11-4-5-13(23-2)10(8-11)9-14-15(19)18(17(24)26-14)12(16(20)21)6-7-25-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,20,21)/b14-9-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.887 kcal/mol

Physical Properties
Molecular Weight: 413.539 g/mol	logS: -5.5282	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.158792	Sterimol/B1: 2.42179	Sterimol/B2: 3.70109	Sterimol/B3: 6.5916
Sterimol/B4: 8.3343	Sterimol/L: 14.5389

Surface and Volume Properties
Accessible surface: 649.572	Positive charged surface: 384.03	Negative charged surface: 265.542	Volume: 355.625
Hydrophobic surface: 408.027	Hydrophilic surface: 241.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01954227
IBS-ZINC05501270