MMsINC Database Search


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MMsINC code: MMs01604944

Type: Tautomer
Formula: C₁₇H₂₁N₃O₃S₂

SMILES:

S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H21N3O3S2/c1-19(14-8-9-25(22,23)12-14)16(21)11-24-17-18-10-15(20(17)2)13-6-4-3-5-7-13/h3-7,10,14H,8-9,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0344 kcal/mol

Physical Properties
Molecular Weight: 379.505 g/mol	logS: -4.42979	SlogP: 2.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0241887	Sterimol/B1: 2.03031	Sterimol/B2: 3.40547	Sterimol/B3: 3.77957
Sterimol/B4: 6.07391	Sterimol/L: 20.6204

Surface and Volume Properties
Accessible surface: 620.476	Positive charged surface: 380.735	Negative charged surface: 239.74	Volume: 341.75
Hydrophobic surface: 464.267	Hydrophilic surface: 156.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01604943
ENAMINE-ZINC05263870