MMsINC Database Search


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MMsINC code: MMs00405471

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(=O)NC(C)C)c(cc1)C

InChI:

InChI=1/C17H21N3O3S/c1-12(2)20-17(21)16-9-15(7-6-13(16)3)24(22,23)19-11-14-5-4-8-18-10-14/h4-10,12,19H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6265 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.00709	SlogP: 2.27312	Reactive groups: 0

Topological Properties
Globularity: 0.12276	Sterimol/B1: 2.73687	Sterimol/B2: 3.07527	Sterimol/B3: 6.17047
Sterimol/B4: 8.60072	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 613.775	Positive charged surface: 386.451	Negative charged surface: 227.324	Volume: 323.375
Hydrophobic surface: 448.503	Hydrophilic surface: 165.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.