MMsINC Database Search


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MMsINC code: MMs03803841

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₃S-

SMILES:

ClCCCC(=O)NC(=S)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C13H15ClN2O3S/c1-8-9(12(18)19)4-2-5-10(8)15-13(20)16-11(17)6-3-7-14/h2,4-5H,3,6-7H2,1H3,(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)=43.9111 kcal/mol

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

Topological Properties
Globularity: 0.0318975	Sterimol/B1: 2.37471	Sterimol/B2: 3.28371	Sterimol/B3: 3.85035
Sterimol/B4: 6.74579	Sterimol/L: 18.3965

Surface and Volume Properties
Accessible surface: 546.251	Positive charged surface: 257.616	Negative charged surface: 288.635	Volume: 275
Hydrophobic surface: 282.27	Hydrophilic surface: 263.981

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

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Parent related molecule:

MMs03803840
PUBCHEM-ZINC06571294