MMsINC Database Search


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MMsINC code: MMs01818657

Type: Neutral
Formula: C₁₈H₁₆ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC=C)-c2cccnc2)ccc1

InChI:

InChI=1/C18H16ClN5OS/c1-2-9-24-17(13-5-4-8-20-11-13)22-23-18(24)26-12-16(25)21-15-7-3-6-14(19)10-15/h2-8,10-11H,1,9,12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3845 kcal/mol

Physical Properties
Molecular Weight: 385.879 g/mol	logS: -6.155	SlogP: 4.1767	Reactive groups: 0

Topological Properties
Globularity: 0.011671	Sterimol/B1: 2.20563	Sterimol/B2: 2.42182	Sterimol/B3: 3.26335
Sterimol/B4: 8.0519	Sterimol/L: 21.0536

Surface and Volume Properties
Accessible surface: 642.268	Positive charged surface: 351.985	Negative charged surface: 290.282	Volume: 345
Hydrophobic surface: 468.005	Hydrophilic surface: 174.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.