MMsINC Database Search


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MMsINC code: MMs00816797

Type: Neutral
Formula: C₂₃H₂₇N₅OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1nnc(n1CC)-c1ccc(cc1)C

InChI:

InChI=1/C23H27N5OS/c1-3-28-22(19-11-9-18(2)10-12-19)24-25-23(28)30-17-21(29)27-15-13-26(14-16-27)20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.214 kcal/mol

Physical Properties
Molecular Weight: 421.569 g/mol	logS: -6.92449	SlogP: 3.98072	Reactive groups: 0

Topological Properties
Globularity: 0.0321692	Sterimol/B1: 2.39453	Sterimol/B2: 2.44383	Sterimol/B3: 5.26132
Sterimol/B4: 7.4843	Sterimol/L: 22.6801

Surface and Volume Properties
Accessible surface: 727.64	Positive charged surface: 460.629	Negative charged surface: 267.012	Volume: 411.375
Hydrophobic surface: 596.825	Hydrophilic surface: 130.815

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.