MMsINC Database Search


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MMsINC code: MMs02890228

Type: Neutral
Formula: C₁₂H₁₄ClNO₃S

SMILES:

Clc1cc(NC(=O)CSCC(OCC)=O)ccc1

InChI:

InChI=1/C12H14ClNO3S/c1-2-17-12(16)8-18-7-11(15)14-10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2623 kcal/mol

Physical Properties
Molecular Weight: 287.767 g/mol	logS: -4.04852	SlogP: 2.5748	Reactive groups: 1

Topological Properties
Globularity: 0.014552	Sterimol/B1: 2.95149	Sterimol/B2: 3.04344	Sterimol/B3: 3.53531
Sterimol/B4: 4.24953	Sterimol/L: 19.3693

Surface and Volume Properties
Accessible surface: 539.521	Positive charged surface: 306.5	Negative charged surface: 233.021	Volume: 254.375
Hydrophobic surface: 397.992	Hydrophilic surface: 141.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.