MMsINC Database Search


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MMsINC code: MMs00179699

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C17H21N3O4S/c1-13-4-5-15(24-3)16(10-13)25(22,23)20(2)12-17(21)19-11-14-6-8-18-9-7-14/h4-10H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2273 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.50507	SlogP: 1.60192	Reactive groups: 0

Topological Properties
Globularity: 0.151771	Sterimol/B1: 2.19634	Sterimol/B2: 4.4091	Sterimol/B3: 4.71317
Sterimol/B4: 9.53111	Sterimol/L: 15.2992

Surface and Volume Properties
Accessible surface: 605.414	Positive charged surface: 435.191	Negative charged surface: 170.223	Volume: 334.125
Hydrophobic surface: 495.844	Hydrophilic surface: 109.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.