MMsINC Database Search


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MMsINC code: MMs00053418

Type: Neutral
Formula: C₇H₁₂ClNO₃S

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6098 kcal/mol

Physical Properties
Molecular Weight: 225.696 g/mol	logS: -1.71788	SlogP: 0.5477	Reactive groups: 1

Topological Properties
Globularity: 0.0851131	Sterimol/B1: 2.94932	Sterimol/B2: 3.14835	Sterimol/B3: 4.30925
Sterimol/B4: 6.11907	Sterimol/L: 12.6885

Surface and Volume Properties
Accessible surface: 429.465	Positive charged surface: 224.739	Negative charged surface: 204.727	Volume: 193.25
Hydrophobic surface: 193.881	Hydrophilic surface: 235.584

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00053419
APOLLO-ZINC02556573