MMsINC Database Search


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MMsINC code: MMs03561846

Type: Neutral
Formula: C₂₃H₂₈N₄O₃S

SMILES:

S(=O)(=O)(NCCCC)c1cc2nc(n(c2cc1)CCCC)COc1ccc(cc1)C#N

InChI:

InChI=1/C23H28N4O3S/c1-3-5-13-25-31(28,29)20-11-12-22-21(15-20)26-23(27(22)14-6-4-2)17-30-19-9-7-18(16-24)8-10-19/h7-12,15,25H,3-6,13-14,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8969 kcal/mol

Physical Properties
Molecular Weight: 440.568 g/mol	logS: -5.626	SlogP: 4.89828	Reactive groups: 0

Topological Properties
Globularity: 0.0531438	Sterimol/B1: 2.52128	Sterimol/B2: 4.5629	Sterimol/B3: 5.50079
Sterimol/B4: 9.86681	Sterimol/L: 19.9595

Surface and Volume Properties
Accessible surface: 782.486	Positive charged surface: 482.385	Negative charged surface: 300.102	Volume: 424.625
Hydrophobic surface: 539.101	Hydrophilic surface: 243.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.