MMsINC Database Search


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MMsINC code: MMs03541614

Type: Neutral
Formula: C₁₃H₈ClN₃S

SMILES:

Clc1ccccc1-c1sc(nn1)-c1cccnc1

InChI:

InChI=1/C13H8ClN3S/c14-11-6-2-1-5-10(11)13-17-16-12(18-13)9-4-3-7-15-8-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8561 kcal/mol

Physical Properties
Molecular Weight: 273.747 g/mol	logS: -5.56882	SlogP: 3.9205	Reactive groups: 0

Topological Properties
Globularity: 3.40929e-07	Sterimol/B1: 2.1772	Sterimol/B2: 2.1928	Sterimol/B3: 2.47708
Sterimol/B4: 6.20109	Sterimol/L: 15.9107

Surface and Volume Properties
Accessible surface: 466.731	Positive charged surface: 231.146	Negative charged surface: 235.585	Volume: 238.75
Hydrophobic surface: 407.602	Hydrophilic surface: 59.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.