MMsINC Database Search


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MMsINC code: MMs00619581

Type: Neutral
Formula: C₁₄H₁₀ClN₃S

SMILES:

Clc1ccccc1Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C14H10ClN3S/c15-10-5-1-2-6-11(10)17-14-18-13(9-19-14)12-7-3-4-8-16-12/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3055 kcal/mol

Physical Properties
Molecular Weight: 287.774 g/mol	logS: -4.3167	SlogP: 4.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0125562	Sterimol/B1: 2.11207	Sterimol/B2: 2.74283	Sterimol/B3: 3.46545
Sterimol/B4: 6.24717	Sterimol/L: 16.2963

Surface and Volume Properties
Accessible surface: 489.8	Positive charged surface: 249.871	Negative charged surface: 239.93	Volume: 254.125
Hydrophobic surface: 441.334	Hydrophilic surface: 48.466

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.