MMsINC Database Search


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MMsINC code: MMs01011079

Type: Neutral
Formula: C₂₄H₂₀N₄OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)CC)C(=O)NCc1cccnc1

InChI:

InChI=1/C24H20N4OS/c1-2-16-5-7-18(8-6-16)20-15-28-21-10-9-19(12-22(21)30-24(28)27-20)23(29)26-14-17-4-3-11-25-13-17/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)=95.0946 kcal/mol

Physical Properties
Molecular Weight: 412.517 g/mol	logS: -6.95297	SlogP: 5.15767	Reactive groups: 0

Topological Properties
Globularity: 0.0155329	Sterimol/B1: 2.59538	Sterimol/B2: 3.72345	Sterimol/B3: 4.61819
Sterimol/B4: 7.6046	Sterimol/L: 22.218

Surface and Volume Properties
Accessible surface: 708.326	Positive charged surface: 406.926	Negative charged surface: 301.4	Volume: 395.25
Hydrophobic surface: 577.781	Hydrophilic surface: 130.545

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.