MMsINC Database Search


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MMsINC code: MMs02762311

Type: Neutral
Formula: C₂₁H₂₉ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C21H29ClN2O4S/c22-19-15-18(29(26,27)24-13-5-2-6-14-24)9-10-20(19)28-16-21(25)23-12-11-17-7-3-1-4-8-17/h7,9-10,15H,1-6,8,11-14,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6526 kcal/mol

Physical Properties
Molecular Weight: 440.992 g/mol	logS: -4.97718	SlogP: 3.9001	Reactive groups: 0

Topological Properties
Globularity: 0.0298988	Sterimol/B1: 2.91586	Sterimol/B2: 4.79931	Sterimol/B3: 4.88448
Sterimol/B4: 5.24266	Sterimol/L: 23.154

Surface and Volume Properties
Accessible surface: 735.099	Positive charged surface: 480.751	Negative charged surface: 254.348	Volume: 408.25
Hydrophobic surface: 616.366	Hydrophilic surface: 118.733

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.