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MMsINC code: MMs01187451

Type: Neutral
Formula: C₂₂H₃₂N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(CCC)C)C(C)C

InChI:

InChI=1/C22H32N4O2S/c1-6-12-26(4)20-14-19(16(2)3)24-22(25-20)29-15-17-7-9-18(10-8-17)21(27)23-11-13-28-5/h7-10,14,16H,6,11-13,15H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4854 kcal/mol

Physical Properties
Molecular Weight: 416.59 g/mol	logS: -5.45213	SlogP: 4.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0455818	Sterimol/B1: 2.80725	Sterimol/B2: 3.7172	Sterimol/B3: 5.15753
Sterimol/B4: 8.49125	Sterimol/L: 21.993

Surface and Volume Properties
Accessible surface: 777.207	Positive charged surface: 567.965	Negative charged surface: 209.242	Volume: 426.5
Hydrophobic surface: 593.413	Hydrophilic surface: 183.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.