MMsINC Database Search


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MMsINC code: MMs02024374

Type: Neutral
Formula: C₁₈H₁₄ClN₅OS

SMILES:

Clc1ccccc1CSc1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H14ClN5OS/c1-25-14-8-6-13(7-9-14)24-17-16(22-23-24)18(21-11-20-17)26-10-12-4-2-3-5-15(12)19/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6447 kcal/mol

Physical Properties
Molecular Weight: 383.863 g/mol	logS: -6.42712	SlogP: 4.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0269089	Sterimol/B1: 3.13409	Sterimol/B2: 3.4802	Sterimol/B3: 4.25947
Sterimol/B4: 5.37413	Sterimol/L: 21.194

Surface and Volume Properties
Accessible surface: 625.747	Positive charged surface: 341.1	Negative charged surface: 284.647	Volume: 333.875
Hydrophobic surface: 483.693	Hydrophilic surface: 142.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.