MMsINC Database Search


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MMsINC code: MMs00097914

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(C)c1nc(C)c(CC=C)c(n1)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H17N3O2S/c1-4-5-13-10(2)17-16(22-3)19-14(13)18-12-8-6-11(7-9-12)15(20)21/h4,6-9H,1,5H2,2-3H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2099 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -5.28341	SlogP: 3.67719	Reactive groups: 0

Topological Properties
Globularity: 0.0652105	Sterimol/B1: 2.85961	Sterimol/B2: 4.00041	Sterimol/B3: 5.7712
Sterimol/B4: 7.0257	Sterimol/L: 14.8459

Surface and Volume Properties
Accessible surface: 565.545	Positive charged surface: 324.309	Negative charged surface: 241.236	Volume: 297.125
Hydrophobic surface: 361.275	Hydrophilic surface: 204.27

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00097915
ASINEX-ZINC00243708