MMsINC Database Search


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MMsINC code: MMs00053419

Type: Ionized
Formula: C₇H₁₁ClNO₃S-

SMILES:

ClCC(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C7H12ClNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1132 kcal/mol

Physical Properties
Molecular Weight: 224.688 g/mol	logS: -1.97833	SlogP: -0.787	Reactive groups: 1

Topological Properties
Globularity: 0.0978398	Sterimol/B1: 2.84303	Sterimol/B2: 3.12726	Sterimol/B3: 3.79497
Sterimol/B4: 6.19674	Sterimol/L: 12.3334

Surface and Volume Properties
Accessible surface: 417.411	Positive charged surface: 190.177	Negative charged surface: 227.233	Volume: 191.5
Hydrophobic surface: 189.114	Hydrophilic surface: 228.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00053418
APOLLO-ZINC02556573