MMsINC Database Search


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MMsINC code: MMs02254153

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S₄

SMILES:

S1\C(=C\c2nc(ccc2)\C=C/2\SC(=S)N(CC)C\2=O)\C(=O)N(CC)C1=S

InChI:

InChI=1/C17H15N3O2S4/c1-3-19-14(21)12(25-16(19)23)8-10-6-5-7-11(18-10)9-13-15(22)20(4-2)17(24)26-13/h5-9H,3-4H2,1-2H3/b12-8-,13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0238 kcal/mol

Physical Properties
Molecular Weight: 421.59 g/mol	logS: -6.79314	SlogP: 3.5238	Reactive groups: 0

Topological Properties
Globularity: 0.164924	Sterimol/B1: 3.72042	Sterimol/B2: 5.36348	Sterimol/B3: 6.45371
Sterimol/B4: 6.73809	Sterimol/L: 13.6385

Surface and Volume Properties
Accessible surface: 609.838	Positive charged surface: 280.059	Negative charged surface: 329.78	Volume: 359.375
Hydrophobic surface: 329.18	Hydrophilic surface: 280.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.