MMsINC Database Search


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MMsINC code: MMs01055176

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1[nH]cc(S(=O)(=O)N2CCCCC2)c1

InChI:

InChI=1/C18H22ClN3O3S/c19-15-6-4-14(5-7-15)8-9-20-18(23)17-12-16(13-21-17)26(24,25)22-10-2-1-3-11-22/h4-7,12-13,21H,1-3,8-11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7953 kcal/mol

Physical Properties
Molecular Weight: 395.911 g/mol	logS: -3.35852	SlogP: 2.81517	Reactive groups: 0

Topological Properties
Globularity: 0.041283	Sterimol/B1: 3.72557	Sterimol/B2: 3.80895	Sterimol/B3: 3.96505
Sterimol/B4: 4.81677	Sterimol/L: 21.5132

Surface and Volume Properties
Accessible surface: 660.567	Positive charged surface: 376.409	Negative charged surface: 284.158	Volume: 355.125
Hydrophobic surface: 510.908	Hydrophilic surface: 149.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.