MMsINC Database Search


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MMsINC code: MMs01514559

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8009 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -5.71503	SlogP: 2.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0513215	Sterimol/B1: 2.15384	Sterimol/B2: 4.61385	Sterimol/B3: 5.69346
Sterimol/B4: 9.81696	Sterimol/L: 16.2786

Surface and Volume Properties
Accessible surface: 644.41	Positive charged surface: 432.006	Negative charged surface: 212.404	Volume: 338
Hydrophobic surface: 399.266	Hydrophilic surface: 245.144

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.