MMsINC Database Search


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MMsINC code: MMs02748141

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)C2N(S(=O)(=O)c3ccc(Cl)cc3)CCC2)cc1

InChI:

InChI=1/C18H18Cl2N2O3S/c1-12-11-14(20)6-9-16(12)21-18(23)17-3-2-10-22(17)26(24,25)15-7-4-13(19)5-8-15/h4-9,11,17H,2-3,10H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6322 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -5.4763	SlogP: 4.09362	Reactive groups: 0

Topological Properties
Globularity: 0.137485	Sterimol/B1: 2.44205	Sterimol/B2: 3.38089	Sterimol/B3: 6.02707
Sterimol/B4: 6.92475	Sterimol/L: 18.1402

Surface and Volume Properties
Accessible surface: 633.646	Positive charged surface: 295.656	Negative charged surface: 337.989	Volume: 349.125
Hydrophobic surface: 573.137	Hydrophilic surface: 60.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.