MMsINC Database Search


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MMsINC code: MMs01221294

Type: Neutral
Formula: C₂₃H₂₈N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N(Cc1ccccc1)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7613 kcal/mol

Physical Properties
Molecular Weight: 424.569 g/mol	logS: -6.78011	SlogP: 5.4042	Reactive groups: 0

Topological Properties
Globularity: 0.105188	Sterimol/B1: 2.65127	Sterimol/B2: 5.32773	Sterimol/B3: 6.25308
Sterimol/B4: 8.81921	Sterimol/L: 17.9634

Surface and Volume Properties
Accessible surface: 755.204	Positive charged surface: 489.105	Negative charged surface: 266.1	Volume: 423.875
Hydrophobic surface: 556.611	Hydrophilic surface: 198.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.