MMsINC Database Search


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MMsINC code: MMs01438123

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C21H24N2O5S/c1-2-3-12-22-20(24)15-28-21(25)17-8-6-9-18(14-17)29(26,27)23-13-11-16-7-4-5-10-19(16)23/h4-10,14H,2-3,11-13,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0876 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.90467	SlogP: 2.51107	Reactive groups: 0

Topological Properties
Globularity: 0.0429562	Sterimol/B1: 3.73548	Sterimol/B2: 4.13426	Sterimol/B3: 5.53895
Sterimol/B4: 5.61401	Sterimol/L: 22.6707

Surface and Volume Properties
Accessible surface: 718.385	Positive charged surface: 450.042	Negative charged surface: 268.343	Volume: 385.75
Hydrophobic surface: 549.863	Hydrophilic surface: 168.522

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.