MMsINC Database Search


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MMsINC code: MMs03740350

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(ccc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H21N3O4S/c1-14-6-5-9-17(19-14)20-10-12-21(13-11-20)26(23,24)16-8-4-3-7-15(16)18(22)25-2/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.103 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.91727	SlogP: 1.68752	Reactive groups: 0

Topological Properties
Globularity: 0.064317	Sterimol/B1: 2.48804	Sterimol/B2: 3.06951	Sterimol/B3: 5.03016
Sterimol/B4: 7.35339	Sterimol/L: 17.677

Surface and Volume Properties
Accessible surface: 616.262	Positive charged surface: 419.711	Negative charged surface: 196.551	Volume: 340.125
Hydrophobic surface: 530.925	Hydrophilic surface: 85.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.