MMsINC Database Search


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MMsINC code: MMs01528887

Type: Neutral
Formula: C₁₇H₁₀ClN₃S

SMILES:

Clc1nc(nc2sc(cc12)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H10ClN3S/c18-15-12-10-14(11-6-2-1-3-7-11)22-17(12)21-16(20-15)13-8-4-5-9-19-13/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1685 kcal/mol

Physical Properties
Molecular Weight: 323.807 g/mol	logS: -7.38972	SlogP: 5.0737	Reactive groups: 0

Topological Properties
Globularity: 1.34696e-07	Sterimol/B1: 2.18059	Sterimol/B2: 2.1894	Sterimol/B3: 3.879
Sterimol/B4: 6.05783	Sterimol/L: 18.1036

Surface and Volume Properties
Accessible surface: 541.102	Positive charged surface: 244.681	Negative charged surface: 290.531	Volume: 291.125
Hydrophobic surface: 479.016	Hydrophilic surface: 62.086

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.