MMsINC Database Search


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MMsINC code: MMs01344035

Type: Neutral
Formula: C₁₄H₈Cl₃N₃OS₂

SMILES:

Clc1cc(Cl)cnc1NC(=O)CSc1sc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C14H8Cl3N3OS2/c15-7-1-2-11-10(4-7)19-14(23-11)22-6-12(21)20-13-9(17)3-8(16)5-18-13/h1-5H,6H2,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0522 kcal/mol

Physical Properties
Molecular Weight: 404.729 g/mol	logS: -6.94555	SlogP: 5.3823	Reactive groups: 0

Topological Properties
Globularity: 0.00199118	Sterimol/B1: 2.37387	Sterimol/B2: 2.37625	Sterimol/B3: 3.98765
Sterimol/B4: 4.91362	Sterimol/L: 21.0178

Surface and Volume Properties
Accessible surface: 596.77	Positive charged surface: 222.028	Negative charged surface: 374.743	Volume: 313
Hydrophobic surface: 472.814	Hydrophilic surface: 123.956

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.