MMsINC Database Search


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MMsINC code: MMs03883467

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1c(ccc1C(=O)Nc1cc(ccc1OC)C)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H23N3O2S/c1-4-13-26-18-8-6-5-7-16(18)24-22(26)20-11-12-21(29-20)23(27)25-17-14-15(2)9-10-19(17)28-3/h5-12,14H,4,13H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3747 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -7.18299	SlogP: 6.01052	Reactive groups: 0

Topological Properties
Globularity: 0.0188379	Sterimol/B1: 2.42784	Sterimol/B2: 2.43341	Sterimol/B3: 3.58338
Sterimol/B4: 8.32685	Sterimol/L: 19.8774

Surface and Volume Properties
Accessible surface: 690.165	Positive charged surface: 431.36	Negative charged surface: 258.805	Volume: 389.75
Hydrophobic surface: 604.768	Hydrophilic surface: 85.397

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.