MMsINC Database Search


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MMsINC code: MMs01456600

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1

InChI:

InChI=1/C17H17N3O3S/c1-17(12-6-3-2-4-7-12)15(22)20(16(23)19-17)11-14(21)18-10-13-8-5-9-24-13/h2-9H,10-11H2,1H3,(H,18,21)(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7689 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.87674	SlogP: 2.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0572604	Sterimol/B1: 2.20623	Sterimol/B2: 2.67559	Sterimol/B3: 5.52904
Sterimol/B4: 5.99114	Sterimol/L: 18.6048

Surface and Volume Properties
Accessible surface: 585.556	Positive charged surface: 309.25	Negative charged surface: 276.306	Volume: 310.625
Hydrophobic surface: 438.669	Hydrophilic surface: 146.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.