MMsINC Database Search


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MMsINC code: MMs00596587

Type: Neutral
Formula: C₁₄H₁₂ClN₃OS

SMILES:

Clc1cc(Nc2ncnc3sc(cc23)C)ccc1OC

InChI:

InChI=1/C14H12ClN3OS/c1-8-5-10-13(16-7-17-14(10)20-8)18-9-3-4-12(19-2)11(15)6-9/h3-7H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6438 kcal/mol

Physical Properties
Molecular Weight: 305.789 g/mol	logS: -5.58231	SlogP: 4.40532	Reactive groups: 0

Topological Properties
Globularity: 0.0221599	Sterimol/B1: 2.24703	Sterimol/B2: 2.96109	Sterimol/B3: 3.20684
Sterimol/B4: 6.91495	Sterimol/L: 16.6022

Surface and Volume Properties
Accessible surface: 519.488	Positive charged surface: 289.812	Negative charged surface: 223.864	Volume: 266.875
Hydrophobic surface: 435.087	Hydrophilic surface: 84.401

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.