MMsINC Database Search


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MMsINC code: MMs02756974

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccc(NC(=O)C2N(S(=O)(=O)c3ccc(Cl)cc3)CCC2)cc1C

InChI:

InChI=1/C18H18Cl2N2O3S/c1-12-11-14(6-9-16(12)20)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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2828 kcal/mol

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

Topological Properties
Globularity: 0.0913146	Sterimol/B1: 3.00251	Sterimol/B2: 4.73895	Sterimol/B3: 4.86449
Sterimol/B4: 7.88908	Sterimol/L: 15.9137

Surface and Volume Properties
Accessible surface: 626.513	Positive charged surface: 300.781	Negative charged surface: 325.732	Volume: 351.75
Hydrophobic surface: 557.311	Hydrophilic surface: 69.202

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.