MMsINC Database Search


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MMsINC code: MMs02706272

Type: Ionized
Formula: C₁₂H₁₂ClN₂O₃S-

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H13ClN2O3S/c1-6(2)10(16)15-12(19)14-9-5-7(11(17)18)3-4-8(9)13/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2415 kcal/mol

Physical Properties
Molecular Weight: 299.758 g/mol	logS: -4.4255	SlogP: 1.1725	Reactive groups: 0

Topological Properties
Globularity: 0.060133	Sterimol/B1: 2.20429	Sterimol/B2: 4.48615	Sterimol/B3: 5.84893
Sterimol/B4: 6.00279	Sterimol/L: 15.2762

Surface and Volume Properties
Accessible surface: 510.438	Positive charged surface: 220.77	Negative charged surface: 289.668	Volume: 257.5
Hydrophobic surface: 277.257	Hydrophilic surface: 233.181

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:

MMs02706271
PUBCHEM-ZINC00570108