MMsINC Database Search


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MMsINC code: MMs01015603

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1Cc1ccc(cc1)C(=O)NCC)cncc2

InChI:

InChI=1/C24H24N4OS/c1-3-26-23(29)20-10-8-18(9-11-20)15-28-22-14-25-13-12-21(22)27-24(28)30-16-19-6-4-17(2)5-7-19/h4-14H,3,15-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8126 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.54665	SlogP: 5.36282	Reactive groups: 0

Topological Properties
Globularity: 0.0605607	Sterimol/B1: 3.04786	Sterimol/B2: 3.24206	Sterimol/B3: 4.9165
Sterimol/B4: 10.5541	Sterimol/L: 19.6685

Surface and Volume Properties
Accessible surface: 733.451	Positive charged surface: 476.533	Negative charged surface: 256.918	Volume: 411
Hydrophobic surface: 597.109	Hydrophilic surface: 136.342

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.