MMsINC Database Search


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MMsINC code: MMs02587490

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C19H17N3O3S/c1-25-19(24)16-14-6-2-3-7-15(14)26-18(16)22-17(23)13(10-20)9-12-5-4-8-21-11-12/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,22,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.321 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.42506	SlogP: 3.35412	Reactive groups: 0

Topological Properties
Globularity: 0.0381282	Sterimol/B1: 2.29386	Sterimol/B2: 2.65282	Sterimol/B3: 3.61124
Sterimol/B4: 9.51383	Sterimol/L: 15.2987

Surface and Volume Properties
Accessible surface: 612.293	Positive charged surface: 410.411	Negative charged surface: 201.882	Volume: 334.875
Hydrophobic surface: 478.621	Hydrophilic surface: 133.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.