MMsINC Database Search


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MMsINC code: MMs01866720

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1nc(nc2c1oc1c2cccc1)C

InChI:

InChI=1/C23H24N4O2S/c1-4-27(5-2)17-12-10-16(11-13-17)26-20(28)14-30-23-22-21(24-15(3)25-23)18-8-6-7-9-19(18)29-22/h6-13H,4-5,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2841 kcal/mol

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -7.45176	SlogP: 5.26142	Reactive groups: 0

Topological Properties
Globularity: 0.0110354	Sterimol/B1: 2.6433	Sterimol/B2: 3.33432	Sterimol/B3: 4.57187
Sterimol/B4: 6.69414	Sterimol/L: 22.4884

Surface and Volume Properties
Accessible surface: 735.968	Positive charged surface: 466.391	Negative charged surface: 264.18	Volume: 403
Hydrophobic surface: 549.721	Hydrophilic surface: 186.247

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.