MMsINC Database Search


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MMsINC code: MMs01011078

Type: Neutral
Formula: C₂₄H₂₀N₄OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)CC)C(=O)NCc1ncccc1

InChI:

InChI=1/C24H20N4OS/c1-2-16-6-8-17(9-7-16)20-15-28-21-11-10-18(13-22(21)30-24(28)27-20)23(29)26-14-19-5-3-4-12-25-19/h3-13,15H,2,14H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.323 kcal/mol

Physical Properties
Molecular Weight: 412.517 g/mol	logS: -7.10589	SlogP: 5.15767	Reactive groups: 0

Topological Properties
Globularity: 0.0158905	Sterimol/B1: 2.56298	Sterimol/B2: 3.61157	Sterimol/B3: 4.80813
Sterimol/B4: 7.65511	Sterimol/L: 22.2237

Surface and Volume Properties
Accessible surface: 713.67	Positive charged surface: 400.618	Negative charged surface: 313.052	Volume: 394.5
Hydrophobic surface: 586.652	Hydrophilic surface: 127.018

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: 0

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Ions/Tautomers related molecules: no related molecules available.