MMsINC Database Search


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MMsINC code: MMs01646214

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H27N3O2S/c1-4-22(5-2)25(23,24)18-13-14-19(20-15-18)21-16(3)11-12-17-9-7-6-8-10-17/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1362 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -3.16079	SlogP: 3.54527	Reactive groups: 0

Topological Properties
Globularity: 0.0578914	Sterimol/B1: 2.40103	Sterimol/B2: 3.04951	Sterimol/B3: 5.66346
Sterimol/B4: 5.66872	Sterimol/L: 19.9008

Surface and Volume Properties
Accessible surface: 646.76	Positive charged surface: 404.104	Negative charged surface: 242.656	Volume: 362.375
Hydrophobic surface: 499.333	Hydrophilic surface: 147.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.