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MMsINC code: MMs01191650

Type: Neutral
Formula: C₂₁H₂₅N₅O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCc1cccnc1)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C21H25N5O2S/c1-4-26(5-2)19-11-15(3)24-21(25-19)29-14-17-8-9-18(28-17)20(27)23-13-16-7-6-10-22-12-16/h6-12H,4-5,13-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.021 kcal/mol

Physical Properties
Molecular Weight: 411.53 g/mol	logS: -5.44564	SlogP: 4.37432	Reactive groups: 0

Topological Properties
Globularity: 0.104018	Sterimol/B1: 3.74093	Sterimol/B2: 4.87009	Sterimol/B3: 6.20568
Sterimol/B4: 8.33306	Sterimol/L: 18.3893

Surface and Volume Properties
Accessible surface: 752.616	Positive charged surface: 510.952	Negative charged surface: 241.664	Volume: 400.5
Hydrophobic surface: 554.377	Hydrophilic surface: 198.239

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.