MMsINC Database Search


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MMsINC code: MMs03140588

Type: Ionized
Formula: C₁₅H₉Cl₂N₂O₃S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2)cc1C(=O)[O-]

InChI:

InChI=1/C15H10Cl2N2O3S/c16-9-3-1-2-8(6-9)13(20)19-15(23)18-10-4-5-12(17)11(7-10)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3095 kcal/mol

Physical Properties
Molecular Weight: 368.22 g/mol	logS: -6.51679	SlogP: 2.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0345998	Sterimol/B1: 2.62735	Sterimol/B2: 3.54589	Sterimol/B3: 5.01943
Sterimol/B4: 5.9824	Sterimol/L: 17.0446

Surface and Volume Properties
Accessible surface: 574.554	Positive charged surface: 189.529	Negative charged surface: 385.024	Volume: 298.875
Hydrophobic surface: 375.174	Hydrophilic surface: 199.38

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:

MMs03140587
PUBCHEM-ZINC04603210