MMsINC Database Search


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MMsINC code: MMs01217247

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N(Cc1ccccc1)C)CC

InChI:

InChI=1/C22H26N4O2S/c1-4-17-13-20(26(3)14-16-9-7-6-8-10-16)25-22(24-17)29-15-18-11-12-19(28-18)21(27)23-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5271 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -6.57834	SlogP: 4.84317	Reactive groups: 0

Topological Properties
Globularity: 0.103755	Sterimol/B1: 2.1511	Sterimol/B2: 2.63084	Sterimol/B3: 7.25031
Sterimol/B4: 10.2815	Sterimol/L: 17.7321

Surface and Volume Properties
Accessible surface: 744.81	Positive charged surface: 491.371	Negative charged surface: 253.439	Volume: 406.5
Hydrophobic surface: 576.983	Hydrophilic surface: 167.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.