MMsINC Database Search


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MMsINC code: MMs00170415

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1

InChI:

InChI=1/C18H18Cl2N2O3S/c19-14-5-3-13(4-6-14)12-21-18(23)17-2-1-11-22(17)26(24,25)16-9-7-15(20)8-10-16/h3-10,17H,1-2,11-12H2,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3359 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -5.25987	SlogP: 3.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0851323	Sterimol/B1: 3.74034	Sterimol/B2: 4.08959	Sterimol/B3: 5.16898
Sterimol/B4: 7.2276	Sterimol/L: 16.9632

Surface and Volume Properties
Accessible surface: 638.42	Positive charged surface: 302.315	Negative charged surface: 336.105	Volume: 352.125
Hydrophobic surface: 560.779	Hydrophilic surface: 77.641

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.