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MMsINC code: MMs01886832

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₃S-

SMILES:

Clc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C16H12Cl2N2O3S/c17-10-3-1-9(2-4-10)7-14(21)20-16(24)19-11-5-6-13(18)12(8-11)15(22)23/h1-6,8H,7H2,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4618 kcal/mol

Physical Properties
Molecular Weight: 382.247 g/mol	logS: -6.57826	SlogP: 2.41257	Reactive groups: 0

Topological Properties
Globularity: 0.0321509	Sterimol/B1: 2.097	Sterimol/B2: 4.20115	Sterimol/B3: 5.03999
Sterimol/B4: 5.46269	Sterimol/L: 19.7695

Surface and Volume Properties
Accessible surface: 614.118	Positive charged surface: 227.879	Negative charged surface: 386.239	Volume: 319.125
Hydrophobic surface: 411.652	Hydrophilic surface: 202.466

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:

MMs01886831
IBS-ZINC04550499