MMsINC Database Search


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MMsINC code: MMs02194045

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₂S+

SMILES:

Clc1cc(ccc1Cl)-c1n(c2SCC[n+]2c1)-c1ccccc1

InChI:

InChI=1/C17H13Cl2N2S/c18-14-7-6-12(10-15(14)19)16-11-20-8-9-22-17(20)21(16)13-4-2-1-3-5-13/h1-7,10-11H,8-9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2493 kcal/mol

Physical Properties
Molecular Weight: 348.277 g/mol	logS: -7.21233	SlogP: 5.1107	Reactive groups: 0

Topological Properties
Globularity: 0.0906701	Sterimol/B1: 2.35888	Sterimol/B2: 3.40303	Sterimol/B3: 3.55859
Sterimol/B4: 9.46763	Sterimol/L: 14.2596

Surface and Volume Properties
Accessible surface: 536.008	Positive charged surface: 283.553	Negative charged surface: 252.454	Volume: 304.75
Hydrophobic surface: 460.136	Hydrophilic surface: 75.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.