MMsINC Database Search


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MMsINC code: MMs00171343

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H21N3O3S/c1-13-7-8-16(10-14(13)2)20(24(3,22)23)12-17(21)19-11-15-6-4-5-9-18-15/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)=79.721 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.08153	SlogP: 2.04724	Reactive groups: 0

Topological Properties
Globularity: 0.0968378	Sterimol/B1: 2.25042	Sterimol/B2: 3.32364	Sterimol/B3: 4.95796
Sterimol/B4: 9.08082	Sterimol/L: 17.0526

Surface and Volume Properties
Accessible surface: 613.562	Positive charged surface: 382.815	Negative charged surface: 230.747	Volume: 325.625
Hydrophobic surface: 502.105	Hydrophilic surface: 111.457

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.