MMsINC Database Search


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MMsINC code: MMs02153803

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nc(ccn2)-c2occc2)cc(Cl)c1

InChI:

InChI=1/C16H11Cl2N3O2S/c17-10-6-11(18)8-12(7-10)20-15(22)9-24-16-19-4-3-13(21-16)14-2-1-5-23-14/h1-8H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0893 kcal/mol

Physical Properties
Molecular Weight: 380.255 g/mol	logS: -7.33852	SlogP: 4.7742	Reactive groups: 0

Topological Properties
Globularity: 0.00929929	Sterimol/B1: 3.03477	Sterimol/B2: 3.29909	Sterimol/B3: 3.51952
Sterimol/B4: 6.69142	Sterimol/L: 20.3909

Surface and Volume Properties
Accessible surface: 616.573	Positive charged surface: 272.238	Negative charged surface: 344.335	Volume: 314.875
Hydrophobic surface: 501.188	Hydrophilic surface: 115.385

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.