MMsINC Database Search


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MMsINC code: MMs00472127

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-9-11-21(12-10-15)27(24,25)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8271 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -3.39271	SlogP: 1.70952	Reactive groups: 0

Topological Properties
Globularity: 0.135024	Sterimol/B1: 2.29303	Sterimol/B2: 3.16596	Sterimol/B3: 5.76004
Sterimol/B4: 8.5671	Sterimol/L: 15.9079

Surface and Volume Properties
Accessible surface: 655.377	Positive charged surface: 440.012	Negative charged surface: 215.365	Volume: 371.5
Hydrophobic surface: 511.972	Hydrophilic surface: 143.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.