MMsINC Database Search


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MMsINC code: MMs00892042

Type: Neutral
Formula: C₂₃H₂₈N₄O₂S

SMILES:

s1c2nc(nc(N3CCC(CC3)C)c2c(C)c1C(=O)Nc1cc(ccc1OC)C)C

InChI:

InChI=1/C23H28N4O2S/c1-13-8-10-27(11-9-13)21-19-15(3)20(30-23(19)25-16(4)24-21)22(28)26-17-12-14(2)6-7-18(17)29-5/h6-7,12-13H,8-11H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.53 kcal/mol

Physical Properties
Molecular Weight: 424.569 g/mol	logS: -6.86068	SlogP: 5.11376	Reactive groups: 0

Topological Properties
Globularity: 0.0429345	Sterimol/B1: 2.12689	Sterimol/B2: 2.53821	Sterimol/B3: 4.93907
Sterimol/B4: 10.4732	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 714.892	Positive charged surface: 492.595	Negative charged surface: 218.943	Volume: 409.375
Hydrophobic surface: 617.017	Hydrophilic surface: 97.875

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.