MMsINC Database Search


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MMsINC code: MMs02640896

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS₂

SMILES:

Clc1cccc(N2C(=O)CN(Cc3sccc3)C2=S)c1C

InChI:

InChI=1/C15H13ClN2OS2/c1-10-12(16)5-2-6-13(10)18-14(19)9-17(15(18)20)8-11-4-3-7-21-11/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4052 kcal/mol

Physical Properties
Molecular Weight: 336.867 g/mol	logS: -5.69359	SlogP: 4.11002	Reactive groups: 0

Topological Properties
Globularity: 0.130228	Sterimol/B1: 3.12283	Sterimol/B2: 3.3621	Sterimol/B3: 5.45968
Sterimol/B4: 6.30215	Sterimol/L: 14.2728

Surface and Volume Properties
Accessible surface: 525.154	Positive charged surface: 231.254	Negative charged surface: 293.9	Volume: 293.625
Hydrophobic surface: 424.502	Hydrophilic surface: 100.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.