MMsINC Database Search


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MMsINC code: MMs01162186

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(CCC(C)C)C(=O)NCc1ccccc1)(=O)(=O)C

InChI:

InChI=1/C21H28N2O4S/c1-17(2)13-14-23(21(24)22-15-18-7-5-4-6-8-18)16-19-9-11-20(12-10-19)27-28(3,25)26/h4-12,17H,13-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9834 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.86703	SlogP: 4.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0916924	Sterimol/B1: 2.15761	Sterimol/B2: 3.96871	Sterimol/B3: 4.37322
Sterimol/B4: 9.52338	Sterimol/L: 18.3011

Surface and Volume Properties
Accessible surface: 686.851	Positive charged surface: 411.167	Negative charged surface: 275.684	Volume: 390.25
Hydrophobic surface: 532.929	Hydrophilic surface: 153.922

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.