MMsINC Database Search


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MMsINC code: MMs00147042

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)NCc1ccncc1

InChI:

InChI=1/C18H23N3O3S/c1-14(2)21-25(23,24)17-6-3-15(4-7-17)5-8-18(22)20-13-16-9-11-19-12-10-16/h3-4,6-7,9-12,14,21H,5,8,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7272 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.47656	SlogP: 2.28367	Reactive groups: 0

Topological Properties
Globularity: 0.0449373	Sterimol/B1: 3.10141	Sterimol/B2: 3.86012	Sterimol/B3: 3.88549
Sterimol/B4: 5.56496	Sterimol/L: 20.1989

Surface and Volume Properties
Accessible surface: 638.806	Positive charged surface: 421.138	Negative charged surface: 217.668	Volume: 341.5
Hydrophobic surface: 452.069	Hydrophilic surface: 186.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.