MMsINC Database Search


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MMsINC code: MMs00893595

Type: Neutral
Formula: C₂₂H₂₇N₅O₂S

SMILES:

s1c2ncnc(N3CCN(CC3)c3ccccc3OC)c2c(C)c1C(=O)NC(C)C

InChI:

InChI=1/C22H27N5O2S/c1-14(2)25-21(28)19-15(3)18-20(23-13-24-22(18)30-19)27-11-9-26(10-12-27)16-7-5-6-8-17(16)29-4/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.467 kcal/mol

Physical Properties
Molecular Weight: 425.557 g/mol	logS: -5.82625	SlogP: 3.47312	Reactive groups: 0

Topological Properties
Globularity: 0.0344886	Sterimol/B1: 3.49321	Sterimol/B2: 3.6956	Sterimol/B3: 5.19796
Sterimol/B4: 7.58064	Sterimol/L: 19.6559

Surface and Volume Properties
Accessible surface: 704.986	Positive charged surface: 501.744	Negative charged surface: 199.485	Volume: 403.5
Hydrophobic surface: 545.89	Hydrophilic surface: 159.096

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.