MMsINC Database Search


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MMsINC code: MMs00369233

Type: Neutral
Formula: C₁₈H₁₆ClN₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1CC=C)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1446 kcal/mol

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

Topological Properties
Globularity: 0.0106543	Sterimol/B1: 2.15145	Sterimol/B2: 2.31401	Sterimol/B3: 3.33396
Sterimol/B4: 8.57129	Sterimol/L: 19.6828

Surface and Volume Properties
Accessible surface: 639.951	Positive charged surface: 353.863	Negative charged surface: 286.088	Volume: 346.25
Hydrophobic surface: 470.205	Hydrophilic surface: 169.746

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.