MMsINC Database Search


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MMsINC code: MMs01399928

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H21N3O3S/c1-19-25(23,24)17-9-5-6-15(14-17)18(22)21-12-10-20(11-13-21)16-7-3-2-4-8-16/h2-9,14,19H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.285 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.13359	SlogP: 1.5571	Reactive groups: 0

Topological Properties
Globularity: 0.140493	Sterimol/B1: 2.46012	Sterimol/B2: 3.69016	Sterimol/B3: 4.65439
Sterimol/B4: 7.53031	Sterimol/L: 16.5289

Surface and Volume Properties
Accessible surface: 592.812	Positive charged surface: 373.013	Negative charged surface: 219.798	Volume: 329.5
Hydrophobic surface: 459.894	Hydrophilic surface: 132.918

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: no related molecules available.