MMsINC Database Search


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MMsINC code: MMs03012365

Type: Neutral
Formula: C₂₄H₂₂N₄OS

SMILES:

S(C(C(=O)N(C)c1ccccc1)C)c1nnc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N4OS/c1-18(23(29)27(2)20-14-8-4-9-15-20)30-24-26-25-22(19-12-6-3-7-13-19)28(24)21-16-10-5-11-17-21/h3-18H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.897 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -8.2277	SlogP: 5.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0418724	Sterimol/B1: 2.34844	Sterimol/B2: 3.52325	Sterimol/B3: 4.84799
Sterimol/B4: 7.84345	Sterimol/L: 20.2277

Surface and Volume Properties
Accessible surface: 687.201	Positive charged surface: 387.806	Negative charged surface: 299.396	Volume: 402.75
Hydrophobic surface: 595.717	Hydrophilic surface: 91.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.