MMsINC Database Search


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MMsINC code: MMs01370676

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₄S

SMILES:

ClCC(=O)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C11H13ClN2O4S/c1-14(2)19(17,18)9-5-3-8(4-6-9)11(16)13-10(15)7-12/h3-6H,7H2,1-2H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9568 kcal/mol

Physical Properties
Molecular Weight: 304.754 g/mol	logS: -2.59716	SlogP: 0.4321	Reactive groups: 1

Topological Properties
Globularity: 0.0557577	Sterimol/B1: 2.14004	Sterimol/B2: 2.91225	Sterimol/B3: 4.46844
Sterimol/B4: 6.0291	Sterimol/L: 16.4988

Surface and Volume Properties
Accessible surface: 505.513	Positive charged surface: 281.439	Negative charged surface: 224.074	Volume: 250.625
Hydrophobic surface: 301.918	Hydrophilic surface: 203.595

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.