MMsINC Database Search


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MMsINC code: MMs02100856

Type: Neutral
Formula: C₁₅H₁₁ClN₂S₂

SMILES:

Clc1cc(Sc2nc(SC)nc3c2cccc3)ccc1

InChI:

InChI=1/C15H11ClN2S2/c1-19-15-17-13-8-3-2-7-12(13)14(18-15)20-11-6-4-5-10(16)9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2 kcal/mol

Physical Properties
Molecular Weight: 318.852 g/mol	logS: -7.64837	SlogP: 5.1563	Reactive groups: 0

Topological Properties
Globularity: 0.13965	Sterimol/B1: 2.50075	Sterimol/B2: 3.36849	Sterimol/B3: 5.64479
Sterimol/B4: 8.52779	Sterimol/L: 13.0824

Surface and Volume Properties
Accessible surface: 513.471	Positive charged surface: 212.003	Negative charged surface: 297.922	Volume: 278.375
Hydrophobic surface: 407.708	Hydrophilic surface: 105.763

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.