MMsINC Database Search


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MMsINC code: MMs01009551

Type: Neutral
Formula: C₁₈H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)NCCC(C)C)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H29N3O4S/c1-14(2)8-11-19-18(22)20-15-9-12-21(13-10-15)26(23,24)17-6-4-16(25-3)5-7-17/h4-7,14-15H,8-13H2,1-3H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.846 kcal/mol

Physical Properties
Molecular Weight: 383.513 g/mol	logS: -3.47441	SlogP: 2.1936	Reactive groups: 1

Topological Properties
Globularity: 0.0586249	Sterimol/B1: 3.89515	Sterimol/B2: 4.28931	Sterimol/B3: 4.51739
Sterimol/B4: 7.11182	Sterimol/L: 18.5277

Surface and Volume Properties
Accessible surface: 667.762	Positive charged surface: 480.175	Negative charged surface: 187.587	Volume: 364.5
Hydrophobic surface: 496.615	Hydrophilic surface: 171.147

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.