MMsINC Database Search


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MMsINC code: MMs00165320

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H19Cl2N3O3S/c19-15-3-4-16(20)17(10-15)27(25,26)23-8-5-14(6-9-23)18(24)22-12-13-2-1-7-21-11-13/h1-4,7,10-11,14H,5-6,8-9,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2101 kcal/mol

Physical Properties
Molecular Weight: 428.34 g/mol	logS: -3.75821	SlogP: 3.3719	Reactive groups: 0

Topological Properties
Globularity: 0.118932	Sterimol/B1: 3.80302	Sterimol/B2: 4.39517	Sterimol/B3: 4.99993
Sterimol/B4: 6.93297	Sterimol/L: 16.03

Surface and Volume Properties
Accessible surface: 629.372	Positive charged surface: 352.558	Negative charged surface: 276.814	Volume: 358.875
Hydrophobic surface: 514.963	Hydrophilic surface: 114.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.