MMsINC Database Search


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MMsINC code: MMs01324022

Type: Neutral
Formula: C₁₂H₁₄ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C12H14ClNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9274 kcal/mol

Physical Properties
Molecular Weight: 287.767 g/mol	logS: -3.45479	SlogP: 2.2761	Reactive groups: 0

Topological Properties
Globularity: 0.0992689	Sterimol/B1: 2.0911	Sterimol/B2: 3.12889	Sterimol/B3: 3.8608
Sterimol/B4: 8.97954	Sterimol/L: 14.4924

Surface and Volume Properties
Accessible surface: 513.332	Positive charged surface: 246.059	Negative charged surface: 267.273	Volume: 253.375
Hydrophobic surface: 355.753	Hydrophilic surface: 157.579

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

MMs01324023
ENAMINE-ZINC03239687