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MMsINC code: MMs03531986

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₃S-

SMILES:

ClCCCC(=O)NC(=S)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C13H15ClN2O3S/c1-8-4-5-9(12(18)19)7-10(8)15-13(20)16-11(17)3-2-6-14/h4-5,7H,2-3,6H2,1H3,(H,18,19)(H2,15,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6869 kcal/mol

Physical Properties
Molecular Weight: 313.785 g/mol	logS: -4.28975	SlogP: 1.19052	Reactive groups: 1

Topological Properties
Globularity: 0.0412373	Sterimol/B1: 2.17681	Sterimol/B2: 3.50539	Sterimol/B3: 4.41715
Sterimol/B4: 8.24321	Sterimol/L: 17.3952

Surface and Volume Properties
Accessible surface: 553.267	Positive charged surface: 258.343	Negative charged surface: 294.924	Volume: 278.75
Hydrophobic surface: 277.597	Hydrophilic surface: 275.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03531985
PUBCHEM-ZINC06079424