MMsINC Database Search


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MMsINC code: MMs01428865

Type: Neutral
Formula: C₁₈H₁₂ClN₃S

SMILES:

Clc1nc(nc2sc(C)c(c12)-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H12ClN3S/c1-11-14(12-6-3-2-4-7-12)15-16(19)21-17(22-18(15)23-11)13-8-5-9-20-10-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5129 kcal/mol

Physical Properties
Molecular Weight: 337.834 g/mol	logS: -7.76551	SlogP: 5.38212	Reactive groups: 0

Topological Properties
Globularity: 0.0371585	Sterimol/B1: 2.48291	Sterimol/B2: 3.11238	Sterimol/B3: 3.70542
Sterimol/B4: 7.05353	Sterimol/L: 16.2676

Surface and Volume Properties
Accessible surface: 544.395	Positive charged surface: 291.18	Negative charged surface: 243.211	Volume: 300.875
Hydrophobic surface: 487.762	Hydrophilic surface: 56.633

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.