MMsINC Database Search


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MMsINC code: MMs03620521

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)CO

InChI:

InChI=1/C16H16Cl2N2O4S/c17-12-3-1-11(2-4-12)9-19-16(22)15(10-21)20-25(23,24)14-7-5-13(18)6-8-14/h1-8,15,20-21H,9-10H2,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6532 kcal/mol

Physical Properties
Molecular Weight: 403.286 g/mol	logS: -4.42937	SlogP: 2.2154	Reactive groups: 0

Topological Properties
Globularity: 0.0964134	Sterimol/B1: 3.36107	Sterimol/B2: 4.02227	Sterimol/B3: 5.2179
Sterimol/B4: 7.02895	Sterimol/L: 16.0444

Surface and Volume Properties
Accessible surface: 633.8	Positive charged surface: 284.173	Negative charged surface: 349.627	Volume: 331.375
Hydrophobic surface: 476.304	Hydrophilic surface: 157.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.