MMsINC Database Search


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MMsINC code: MMs01125969

Type: Neutral
Formula: C₂₃H₂₅N₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nnc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3OS/c1-16(2)14-24-23(27)20-10-6-18(7-11-20)15-28-22-13-12-21(25-26-22)19-8-4-17(3)5-9-19/h4-13,16H,14-15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1566 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -6.9661	SlogP: 5.39652	Reactive groups: 0

Topological Properties
Globularity: 0.0249429	Sterimol/B1: 3.07751	Sterimol/B2: 3.55536	Sterimol/B3: 3.78166
Sterimol/B4: 4.95687	Sterimol/L: 24.6893

Surface and Volume Properties
Accessible surface: 729.06	Positive charged surface: 414.381	Negative charged surface: 309.369	Volume: 393
Hydrophobic surface: 573.852	Hydrophilic surface: 155.208

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.