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MMsINC code: MMs01857012

Type: Neutral
Formula: C₂₃H₂₅N₃OS₂

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)C(=S)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H25N3OS2/c1-17-22(19-9-5-6-10-20(19)24-17)21(27)16-29-23(28)26-13-11-25(12-14-26)15-18-7-3-2-4-8-18/h2-10,24H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.512 kcal/mol

Physical Properties
Molecular Weight: 423.605 g/mol	logS: -6.69403	SlogP: 4.76132	Reactive groups: 0

Topological Properties
Globularity: 0.0673663	Sterimol/B1: 2.12367	Sterimol/B2: 3.65948	Sterimol/B3: 6.11756
Sterimol/B4: 8.05215	Sterimol/L: 20.7566

Surface and Volume Properties
Accessible surface: 719.806	Positive charged surface: 423.296	Negative charged surface: 291.69	Volume: 406.125
Hydrophobic surface: 579.049	Hydrophilic surface: 140.757

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01857013
IBS-ZINC02416578