MMsINC Database Search


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MMsINC code: MMs00123324

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1cc(Nc2ncnc3sc4CCCCc4c23)ccc1

InChI:

InChI=1/C16H14ClN3S/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.221 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -6.30735	SlogP: 4.96704	Reactive groups: 0

Topological Properties
Globularity: 0.0402619	Sterimol/B1: 2.28483	Sterimol/B2: 2.42679	Sterimol/B3: 3.98132
Sterimol/B4: 7.47805	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 518.162	Positive charged surface: 288.634	Negative charged surface: 223.961	Volume: 282
Hydrophobic surface: 450.747	Hydrophilic surface: 67.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.