MMsINC Database Search


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MMsINC code: MMs01721151

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1NC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1)C

InChI:

InChI=1/C18H18Cl2N2O3S/c1-12-4-9-16(15(20)11-12)21-18(23)17-3-2-10-22(17)26(24,25)14-7-5-13(19)6-8-14/h4-9,11,17H,2-3,10H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0241 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -5.78975	SlogP: 4.09362	Reactive groups: 0

Topological Properties
Globularity: 0.100893	Sterimol/B1: 3.72198	Sterimol/B2: 5.29822	Sterimol/B3: 5.50167
Sterimol/B4: 6.98253	Sterimol/L: 16.1873

Surface and Volume Properties
Accessible surface: 628.543	Positive charged surface: 303.159	Negative charged surface: 325.384	Volume: 349.875
Hydrophobic surface: 566.894	Hydrophilic surface: 61.649

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.