MMsINC Database Search


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MMsINC code: MMs01528890

Type: Neutral
Formula: C₁₈H₁₂ClN₃S

SMILES:

Clc1nc(nc2sc(cc12)-c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C18H12ClN3S/c19-17-14-11-15(12-6-2-1-3-7-12)23-18(14)22-16(21-17)10-13-8-4-5-9-20-13/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8951 kcal/mol

Physical Properties
Molecular Weight: 337.834 g/mol	logS: -6.52293	SlogP: 4.99747	Reactive groups: 0

Topological Properties
Globularity: 0.0520969	Sterimol/B1: 3.12972	Sterimol/B2: 3.82821	Sterimol/B3: 4.31219
Sterimol/B4: 6.16134	Sterimol/L: 17.7686

Surface and Volume Properties
Accessible surface: 573.435	Positive charged surface: 277.655	Negative charged surface: 289.64	Volume: 304.875
Hydrophobic surface: 526.196	Hydrophilic surface: 47.239

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.