MMsINC Database Search


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MMsINC code: MMs01125963

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S(Cc1cc(ccc1)C(=O)NC(C)C)c1nnc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3OS/c1-15(2)23-22(26)19-6-4-5-17(13-19)14-27-21-12-11-20(24-25-21)18-9-7-16(3)8-10-18/h4-13,15H,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4769 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -6.88977	SlogP: 5.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0347369	Sterimol/B1: 3.17487	Sterimol/B2: 3.26996	Sterimol/B3: 4.71832
Sterimol/B4: 6.30852	Sterimol/L: 22.9684

Surface and Volume Properties
Accessible surface: 700.968	Positive charged surface: 390.053	Negative charged surface: 305.605	Volume: 377
Hydrophobic surface: 549.1	Hydrophilic surface: 151.868

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.