MMsINC Database Search


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MMsINC code: MMs02682403

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃S

SMILES:

Clc1cc2c(N(CC(=O)N)C(=O)N(Cc3sccc3)C2=O)cc1

InChI:

InChI=1/C15H12ClN3O3S/c16-9-3-4-12-11(6-9)14(21)19(7-10-2-1-5-23-10)15(22)18(12)8-13(17)20/h1-6H,7-8H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0777 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -4.31334	SlogP: 2.7356	Reactive groups: 0

Topological Properties
Globularity: 0.121369	Sterimol/B1: 2.16418	Sterimol/B2: 4.56264	Sterimol/B3: 5.00174
Sterimol/B4: 7.66235	Sterimol/L: 13.1073

Surface and Volume Properties
Accessible surface: 533.368	Positive charged surface: 256.998	Negative charged surface: 276.369	Volume: 291.5
Hydrophobic surface: 373.206	Hydrophilic surface: 160.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.