MMsINC Database Search


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MMsINC code: MMs00421915

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)N\C(=C/c1n(ccc1)C)\C(=O)NC1CC1

InChI:

InChI=1/C16H17N3O2S/c1-19-8-2-4-12(19)10-13(15(20)17-11-6-7-11)18-16(21)14-5-3-9-22-14/h2-5,8-11H,6-7H2,1H3,(H,17,20)(H,18,21)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0077 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.89205	SlogP: 2.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0467009	Sterimol/B1: 2.47226	Sterimol/B2: 3.12109	Sterimol/B3: 3.3607
Sterimol/B4: 8.9522	Sterimol/L: 15.1939

Surface and Volume Properties
Accessible surface: 562.712	Positive charged surface: 313.584	Negative charged surface: 249.127	Volume: 298.75
Hydrophobic surface: 428.029	Hydrophilic surface: 134.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.