MMsINC Database Search


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MMsINC code: MMs02944869

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCCc1ccccc1)C

InChI:

InChI=1/C18H20Cl2N2O3S/c1-22(26(24,25)17-12-15(19)9-10-16(17)20)13-18(23)21-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6629 kcal/mol

Physical Properties
Molecular Weight: 415.341 g/mol	logS: -4.97073	SlogP: 3.36287	Reactive groups: 0

Topological Properties
Globularity: 0.0402955	Sterimol/B1: 2.02869	Sterimol/B2: 3.281	Sterimol/B3: 4.1617
Sterimol/B4: 8.90683	Sterimol/L: 19.4411

Surface and Volume Properties
Accessible surface: 655.047	Positive charged surface: 344.005	Negative charged surface: 311.042	Volume: 361.625
Hydrophobic surface: 561.439	Hydrophilic surface: 93.608

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