MMsINC Database Search


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MMsINC code: MMs00421912

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)N\C(=C\c1n(ccc1)C)\C(=O)NCC=C

InChI:

InChI=1/C16H17N3O2S/c1-3-8-17-15(20)13(11-12-6-4-9-19(12)2)18-16(21)14-7-5-10-22-14/h3-7,9-11H,1,8H2,2H3,(H,17,20)(H,18,21)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6637 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.8359	SlogP: 2.5189	Reactive groups: 0

Topological Properties
Globularity: 0.0470894	Sterimol/B1: 1.97179	Sterimol/B2: 2.78785	Sterimol/B3: 4.00297
Sterimol/B4: 10.3478	Sterimol/L: 15.477

Surface and Volume Properties
Accessible surface: 563.934	Positive charged surface: 309.191	Negative charged surface: 254.743	Volume: 298.125
Hydrophobic surface: 425.601	Hydrophilic surface: 138.333

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.