MMsINC Database Search


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MMsINC code: MMs03538233

Type: Neutral
Formula: C₈H₁₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(O)CN

InChI:

InChI=1/C8H11ClN2O3S/c9-6-2-1-5(7(12)4-10)3-8(6)15(11,13)14/h1-3,7,12H,4,10H2,(H2,11,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0214 kcal/mol

Physical Properties
Molecular Weight: 250.706 g/mol	logS: -1.80816	SlogP: 0.075	Reactive groups: 0

Topological Properties
Globularity: 0.0862239	Sterimol/B1: 3.0394	Sterimol/B2: 3.30465	Sterimol/B3: 3.61569
Sterimol/B4: 5.94899	Sterimol/L: 12.5585

Surface and Volume Properties
Accessible surface: 416.541	Positive charged surface: 220.387	Negative charged surface: 196.154	Volume: 199.375
Hydrophobic surface: 187.004	Hydrophilic surface: 229.537

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

MMs03538234
PUBCHEM-ZINC06092129