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MMsINC code: MMs00749732

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₃S-

SMILES:

Clc1cc(NC(=S)NC(=O)CCCC)ccc1C(=O)[O-]

InChI:

InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-8-5-6-9(12(18)19)10(14)7-8/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)=32.0753 kcal/mol

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

Topological Properties
Globularity: 0.0217225	Sterimol/B1: 3.08976	Sterimol/B2: 3.59711	Sterimol/B3: 3.90286
Sterimol/B4: 4.76316	Sterimol/L: 18.8392

Surface and Volume Properties
Accessible surface: 557.399	Positive charged surface: 268.898	Negative charged surface: 288.501	Volume: 275.5
Hydrophobic surface: 326.932	Hydrophilic surface: 230.467

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:

MMs00749731
CHEMBRIDGE-ZINC03001036