MMsINC Database Search


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MMsINC code: MMs01491575

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(CC(=O)NC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H22N4O3S/c1-10(2)18-16(24)20-14(22)9-25-17-19-13-8-6-5-7-12(13)15(23)21(17)11(3)4/h5-8,10-11H,9H2,1-4H3,(H2,18,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1102 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.84324	SlogP: 2.5057	Reactive groups: 0

Topological Properties
Globularity: 0.0310531	Sterimol/B1: 2.87999	Sterimol/B2: 4.36598	Sterimol/B3: 5.72639
Sterimol/B4: 6.31622	Sterimol/L: 18.1569

Surface and Volume Properties
Accessible surface: 640.576	Positive charged surface: 410.598	Negative charged surface: 229.978	Volume: 339
Hydrophobic surface: 412.342	Hydrophilic surface: 228.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.