MMsINC Database Search


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MMsINC code: MMs01010991

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)N1CCCCC1

InChI:

InChI=1/C22H21N3OS/c1-15-5-7-16(8-6-15)18-14-25-19-10-9-17(13-20(19)27-22(25)23-18)21(26)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5735 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.57615	SlogP: 4.93842	Reactive groups: 0

Topological Properties
Globularity: 0.0247436	Sterimol/B1: 2.72378	Sterimol/B2: 3.21198	Sterimol/B3: 3.46072
Sterimol/B4: 6.57982	Sterimol/L: 20.922

Surface and Volume Properties
Accessible surface: 647.131	Positive charged surface: 379.786	Negative charged surface: 267.345	Volume: 360.375
Hydrophobic surface: 571.232	Hydrophilic surface: 75.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.