MMsINC Database Search


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MMsINC code: MMs01259448

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅O₂S

SMILES:

Clc1cc(Cl)cnc1NC(=O)CSc1nncn1-c1ccccc1OC

InChI:

InChI=1/C16H13Cl2N5O2S/c1-25-13-5-3-2-4-12(13)23-9-20-22-16(23)26-8-14(24)21-15-11(18)6-10(17)7-19-15/h2-7,9H,8H2,1H3,(H,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.806 kcal/mol

Physical Properties
Molecular Weight: 410.285 g/mol	logS: -5.8929	SlogP: 3.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0751456	Sterimol/B1: 2.37358	Sterimol/B2: 2.65809	Sterimol/B3: 6.6211
Sterimol/B4: 7.34202	Sterimol/L: 17.3891

Surface and Volume Properties
Accessible surface: 644.202	Positive charged surface: 345.432	Negative charged surface: 298.771	Volume: 339.875
Hydrophobic surface: 517.6	Hydrophilic surface: 126.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.