MMsINC Database Search


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MMsINC code: MMs02729180

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃OS

SMILES:

Clc1cccc(Cl)c1NC(=O)N1CCSC1c1cccnc1

InChI:

InChI=1/C15H13Cl2N3OS/c16-11-4-1-5-12(17)13(11)19-15(21)20-7-8-22-14(20)10-3-2-6-18-9-10/h1-6,9,14H,7-8H2,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7516 kcal/mol

Physical Properties
Molecular Weight: 354.261 g/mol	logS: -4.32199	SlogP: 4.7634	Reactive groups: 0

Topological Properties
Globularity: 0.141003	Sterimol/B1: 3.80271	Sterimol/B2: 4.24905	Sterimol/B3: 4.47727
Sterimol/B4: 6.64579	Sterimol/L: 13.0763

Surface and Volume Properties
Accessible surface: 537.825	Positive charged surface: 278.377	Negative charged surface: 259.448	Volume: 300.875
Hydrophobic surface: 458.716	Hydrophilic surface: 79.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.