MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02727092

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C17H22N4O3S/c1-5-11(2)16(22)20-14-6-8-15(9-7-14)25(23,24)21-17-18-12(3)10-13(4)19-17/h6-11H,5H2,1-4H3,(H,20,22)(H,18,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5371 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.30631	SlogP: 2.87884	Reactive groups: 0

Topological Properties
Globularity: 0.0590588	Sterimol/B1: 3.34706	Sterimol/B2: 4.42119	Sterimol/B3: 5.24056
Sterimol/B4: 6.04886	Sterimol/L: 18.6982

Surface and Volume Properties
Accessible surface: 615.068	Positive charged surface: 370.986	Negative charged surface: 244.081	Volume: 335.375
Hydrophobic surface: 427.766	Hydrophilic surface: 187.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.