MMsINC Database Search


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MMsINC code: MMs00915551

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

S(CC(C)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C23H23N3OS/c1-16(2)14-28-23-21-18(17-9-5-4-6-10-17)13-26(22(21)24-15-25-23)19-11-7-8-12-20(19)27-3/h4-13,15-16H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.647 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -8.07274	SlogP: 5.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0938673	Sterimol/B1: 3.54156	Sterimol/B2: 4.32786	Sterimol/B3: 4.80162
Sterimol/B4: 7.88219	Sterimol/L: 17.5243

Surface and Volume Properties
Accessible surface: 670.651	Positive charged surface: 454.004	Negative charged surface: 212.055	Volume: 386.5
Hydrophobic surface: 560.209	Hydrophilic surface: 110.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.