MMsINC Database Search


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MMsINC code: MMs03011863

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCCCCC(=O)Nc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3S/c1-15-6-8-17(9-7-15)25(23,24)20-12-4-2-3-5-18(22)21-16-10-13-19-14-11-16/h6-11,13-14,20H,2-5,12H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0087 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.9223	SlogP: 2.86742	Reactive groups: 0

Topological Properties
Globularity: 0.0282163	Sterimol/B1: 2.31375	Sterimol/B2: 3.10744	Sterimol/B3: 4.12285
Sterimol/B4: 7.90155	Sterimol/L: 20.8925

Surface and Volume Properties
Accessible surface: 657.598	Positive charged surface: 437.979	Negative charged surface: 219.619	Volume: 345
Hydrophobic surface: 516.388	Hydrophilic surface: 141.21

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.