MMsINC Database Search


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MMsINC code: MMs02997581

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₄S

SMILES:

ClC(Cl)C(S(=O)(=O)c1ccc(cc1)C)NC(OCC)=O

InChI:

InChI=1/C12H15Cl2NO4S/c1-3-19-12(16)15-11(10(13)14)20(17,18)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4275 kcal/mol

Physical Properties
Molecular Weight: 340.227 g/mol	logS: -3.86811	SlogP: 3.06452	Reactive groups: 0

Topological Properties
Globularity: 0.165435	Sterimol/B1: 2.16962	Sterimol/B2: 3.48052	Sterimol/B3: 3.591
Sterimol/B4: 9.96758	Sterimol/L: 13.3219

Surface and Volume Properties
Accessible surface: 521.149	Positive charged surface: 253.212	Negative charged surface: 267.937	Volume: 280.5
Hydrophobic surface: 302.643	Hydrophilic surface: 218.506

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.