MMsINC Database Search


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MMsINC code: MMs03820359

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃S

SMILES:

ClCCCC(=O)NC(=S)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H13ClN2O3S/c13-6-2-5-10(16)15-12(19)14-9-4-1-3-8(7-9)11(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6202 kcal/mol

Physical Properties
Molecular Weight: 300.766 g/mol	logS: -3.86883	SlogP: 2.2168	Reactive groups: 1

Topological Properties
Globularity: 0.0211286	Sterimol/B1: 2.85007	Sterimol/B2: 2.85231	Sterimol/B3: 3.27026
Sterimol/B4: 6.28428	Sterimol/L: 16.787

Surface and Volume Properties
Accessible surface: 517.94	Positive charged surface: 281.637	Negative charged surface: 236.303	Volume: 255.625
Hydrophobic surface: 239.686	Hydrophilic surface: 278.254

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03820360
PUBCHEM-ZINC06615178