MMsINC Database Search


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MMsINC code: MMs02683696

Type: Neutral
Formula: C₁₅H₁₄ClNO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccccc1

InChI:

InChI=1/C15H14ClNO2S2/c16-13-6-4-5-12(11-13)15-17(9-10-20-15)21(18,19)14-7-2-1-3-8-14/h1-8,11,15H,9-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.301 kcal/mol

Physical Properties
Molecular Weight: 339.867 g/mol	logS: -4.82208	SlogP: 3.8718	Reactive groups: 0

Topological Properties
Globularity: 0.156516	Sterimol/B1: 3.179	Sterimol/B2: 4.23222	Sterimol/B3: 4.74358
Sterimol/B4: 6.74347	Sterimol/L: 14.0609

Surface and Volume Properties
Accessible surface: 521.935	Positive charged surface: 240.532	Negative charged surface: 281.402	Volume: 289.375
Hydrophobic surface: 440.226	Hydrophilic surface: 81.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.