MMsINC Database Search


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MMsINC code: MMs01695828

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N(CC(=O)NC(C)C)CC

InChI:

InChI=1/C18H27N3O4S/c1-4-20(13-17(22)19-14(2)3)18(23)15-7-9-16(10-8-15)26(24,25)21-11-5-6-12-21/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.325 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -3.04516	SlogP: 1.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0803734	Sterimol/B1: 2.24197	Sterimol/B2: 3.75742	Sterimol/B3: 4.54791
Sterimol/B4: 10.0989	Sterimol/L: 15.651

Surface and Volume Properties
Accessible surface: 648.53	Positive charged surface: 426.163	Negative charged surface: 222.366	Volume: 364
Hydrophobic surface: 463.029	Hydrophilic surface: 185.501

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.