MMsINC Database Search


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MMsINC code: MMs02655117

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1c(cnc1NC(=O)CN(C(=O)c1ccc(OC)cc1)CC=C)C

InChI:

InChI=1/C17H19N3O3S/c1-4-9-20(11-15(21)19-17-18-10-12(2)24-17)16(22)13-5-7-14(23-3)8-6-13/h4-8,10H,1,9,11H2,2-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.147 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.75282	SlogP: 2.72702	Reactive groups: 0

Topological Properties
Globularity: 0.0750031	Sterimol/B1: 3.23072	Sterimol/B2: 3.75686	Sterimol/B3: 5.79335
Sterimol/B4: 8.34319	Sterimol/L: 15.1147

Surface and Volume Properties
Accessible surface: 607.444	Positive charged surface: 385.007	Negative charged surface: 222.437	Volume: 320.375
Hydrophobic surface: 464.54	Hydrophilic surface: 142.904

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.