MMsINC Database Search


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MMsINC code: MMs00971696

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C23H22N4O2S/c1-2-27-18-8-4-3-7-16(18)21-17(22(27)28)15-19(30-21)23(29)26-13-11-25(12-14-26)20-9-5-6-10-24-20/h3-10,15H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.63 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -5.09629	SlogP: 3.7526	Reactive groups: 0

Topological Properties
Globularity: 0.109616	Sterimol/B1: 2.09176	Sterimol/B2: 4.58451	Sterimol/B3: 5.62914
Sterimol/B4: 6.95521	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 665.872	Positive charged surface: 427.953	Negative charged surface: 237.919	Volume: 389.625
Hydrophobic surface: 556.795	Hydrophilic surface: 109.077

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.