MMsINC Database Search


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MMsINC code: MMs00307578

Type: Neutral
Formula: C₂₃H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C(C)(C)C)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C23H24N4OS/c1-23(2,3)19-8-6-17(7-9-19)16-29-22-26-25-21(18-10-12-24-13-11-18)27(22)15-20-5-4-14-28-20/h4-14H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.082 kcal/mol

Physical Properties
Molecular Weight: 404.538 g/mol	logS: -8.235	SlogP: 6.104	Reactive groups: 0

Topological Properties
Globularity: 0.0393521	Sterimol/B1: 3.54025	Sterimol/B2: 3.54408	Sterimol/B3: 3.7934
Sterimol/B4: 7.11983	Sterimol/L: 19.782

Surface and Volume Properties
Accessible surface: 686.749	Positive charged surface: 416.776	Negative charged surface: 269.972	Volume: 397.5
Hydrophobic surface: 539.787	Hydrophilic surface: 146.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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.