MMsINC Database Search


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MMsINC code: MMs01748159

Type: Neutral
Formula: C₁₄H₁₂ClN₃S₂

SMILES:

Clc1cc(ccc1)CSc1nnc(n1C)-c1sccc1

InChI:

InChI=1/C14H12ClN3S2/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2807 kcal/mol

Physical Properties
Molecular Weight: 321.856 g/mol	logS: -6.31093	SlogP: 5.1149	Reactive groups: 0

Topological Properties
Globularity: 0.0474065	Sterimol/B1: 2.03654	Sterimol/B2: 4.03306	Sterimol/B3: 4.38679
Sterimol/B4: 5.71243	Sterimol/L: 17.7221

Surface and Volume Properties
Accessible surface: 538.423	Positive charged surface: 254.827	Negative charged surface: 283.596	Volume: 281.625
Hydrophobic surface: 465.044	Hydrophilic surface: 73.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.