MMsINC Database Search


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MMsINC code: MMs00428146

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)NCc1ncccc1)c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1623 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.6913	SlogP: 2.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0306538	Sterimol/B1: 2.24208	Sterimol/B2: 2.96156	Sterimol/B3: 3.61014
Sterimol/B4: 9.36708	Sterimol/L: 18.9268

Surface and Volume Properties
Accessible surface: 645.064	Positive charged surface: 398.448	Negative charged surface: 246.616	Volume: 344.25
Hydrophobic surface: 525.588	Hydrophilic surface: 119.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.