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MMsINC code: MMs01970792

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄S-

SMILES:

Clc1cc(N2C(=O)c3sc4CCCCc4c3N(CC(=O)[O-])C2=O)ccc1

InChI:

InChI=1/C18H15ClN2O4S/c19-10-4-3-5-11(8-10)21-17(24)16-15(20(18(21)25)9-14(22)23)12-6-1-2-7-13(12)26-16/h3-5,8H,1-2,6-7,9H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1791 kcal/mol

Physical Properties
Molecular Weight: 389.839 g/mol	logS: -5.43584	SlogP: 2.61694	Reactive groups: 0

Topological Properties
Globularity: 0.0354799	Sterimol/B1: 2.38622	Sterimol/B2: 3.15645	Sterimol/B3: 3.81553
Sterimol/B4: 7.4894	Sterimol/L: 16.312

Surface and Volume Properties
Accessible surface: 568.222	Positive charged surface: 276.142	Negative charged surface: 292.08	Volume: 325.5
Hydrophobic surface: 434.108	Hydrophilic surface: 134.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01970791
IBS-ZINC06760298