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MMsINC code: MMs00722348

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₃S-

SMILES:

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

InChI:

InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-10-7-8(12(18)19)5-6-9(10)14/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)=36.5061 kcal/mol

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

Topological Properties
Globularity: 0.0296072	Sterimol/B1: 2.79642	Sterimol/B2: 4.69977	Sterimol/B3: 4.73135
Sterimol/B4: 5.56406	Sterimol/L: 17.6548

Surface and Volume Properties
Accessible surface: 552.098	Positive charged surface: 264.244	Negative charged surface: 287.854	Volume: 274.375
Hydrophobic surface: 324.204	Hydrophilic surface: 227.894

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:

MMs00722347
CHEMBRIDGE-ZINC02833591