MMsINC Database Search


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MMsINC code: MMs01010983

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C23H23N3OS/c1-15-3-5-17(6-4-15)19-14-26-20-8-7-18(13-21(20)28-23(26)24-19)22(27)25-11-9-16(2)10-12-25/h3-8,13-14,16H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.628 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -7.09137	SlogP: 5.18442	Reactive groups: 0

Topological Properties
Globularity: 0.0433004	Sterimol/B1: 3.17852	Sterimol/B2: 4.03204	Sterimol/B3: 5.02534
Sterimol/B4: 5.51944	Sterimol/L: 21.2272

Surface and Volume Properties
Accessible surface: 670.696	Positive charged surface: 395.348	Negative charged surface: 275.348	Volume: 374.25
Hydrophobic surface: 573.968	Hydrophilic surface: 96.728

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.