MMsINC Database Search


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MMsINC code: MMs03089267

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9064 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.35112	SlogP: 2.28527	Reactive groups: 0

Topological Properties
Globularity: 0.0412107	Sterimol/B1: 2.08315	Sterimol/B2: 3.65936	Sterimol/B3: 4.15163
Sterimol/B4: 7.05138	Sterimol/L: 21.4164

Surface and Volume Properties
Accessible surface: 662.273	Positive charged surface: 436.086	Negative charged surface: 226.187	Volume: 342.25
Hydrophobic surface: 488.791	Hydrophilic surface: 173.482

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.