MMsINC Database Search


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MMsINC code: MMs00091468

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S

SMILES:

S(CC(=O)NC(C)c1ccccc1)C1=NC(=O)C=C(N)N1CC=C

InChI:

InChI=1/C17H20N4O2S/c1-3-9-21-14(18)10-15(22)20-17(21)24-11-16(23)19-12(2)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11,18H2,2H3,(H,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8999 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -4.41848	SlogP: 1.8768	Reactive groups: 0

Topological Properties
Globularity: 0.0518415	Sterimol/B1: 1.969	Sterimol/B2: 3.36016	Sterimol/B3: 5.77789
Sterimol/B4: 6.86795	Sterimol/L: 17.6359

Surface and Volume Properties
Accessible surface: 618.675	Positive charged surface: 363.223	Negative charged surface: 255.452	Volume: 327.125
Hydrophobic surface: 370.318	Hydrophilic surface: 248.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.