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MMsINC code: MMs00924618

Type: Neutral
Formula: C₂₂H₂₃N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1ccc(cc1)C)Cc1n(ccc1)C

InChI:

InChI=1/C22H23N5O2S/c1-16-7-9-17(10-8-16)27-20(13-18-5-3-11-26(18)2)24-25-22(27)30-15-21(28)23-14-19-6-4-12-29-19/h3-12H,13-15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1289 kcal/mol

Physical Properties
Molecular Weight: 421.525 g/mol	logS: -5.61525	SlogP: 4.13209	Reactive groups: 0

Topological Properties
Globularity: 0.0593635	Sterimol/B1: 2.31839	Sterimol/B2: 4.14907	Sterimol/B3: 4.22351
Sterimol/B4: 11.7308	Sterimol/L: 18.6828

Surface and Volume Properties
Accessible surface: 729.572	Positive charged surface: 435.472	Negative charged surface: 294.099	Volume: 402.5
Hydrophobic surface: 566.897	Hydrophilic surface: 162.675

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.