MMsINC Database Search


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MMsINC code: MMs00750165

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₃S-

SMILES:

Clc1ccc(NC(=S)NC(=O)CCCC)cc1C(=O)[O-]

InChI:

InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-8-5-6-10(14)9(7-8)12(18)19/h5-7H,2-4H2,1H3,(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)=32.9324 kcal/mol

Physical Properties
Molecular Weight: 313.785 g/mol	logS: -5.25417	SlogP: 1.7067	Reactive groups: 0

Topological Properties
Globularity: 0.0320695	Sterimol/B1: 2.81355	Sterimol/B2: 4.38764	Sterimol/B3: 4.43845
Sterimol/B4: 4.74581	Sterimol/L: 18.3979

Surface and Volume Properties
Accessible surface: 554.645	Positive charged surface: 268.602	Negative charged surface: 286.043	Volume: 275.875
Hydrophobic surface: 324.759	Hydrophilic surface: 229.886

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:

MMs00750164
CHEMBRIDGE-ZINC03001736