MMsINC Database Search


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MMsINC code: MMs02983790

Type: Neutral
Formula: C₂₄H₂₆N₄OS

SMILES:

S=C(N(Cc1ccccc1)Cc1cccnc1)NCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C24H26N4OS/c1-19-9-11-20(12-10-19)15-26-23(29)16-27-24(30)28(17-21-6-3-2-4-7-21)18-22-8-5-13-25-14-22/h2-14H,15-18H2,1H3,(H,26,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0851 kcal/mol

Physical Properties
Molecular Weight: 418.565 g/mol	logS: -5.64397	SlogP: 4.38232	Reactive groups: 0

Topological Properties
Globularity: 0.0392613	Sterimol/B1: 3.86589	Sterimol/B2: 4.24665	Sterimol/B3: 6.00801
Sterimol/B4: 8.1733	Sterimol/L: 19.6582

Surface and Volume Properties
Accessible surface: 734.558	Positive charged surface: 446.118	Negative charged surface: 288.44	Volume: 416.25
Hydrophobic surface: 606.604	Hydrophilic surface: 127.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.