MMsINC Database Search


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MMsINC code: MMs03858583

Type: Neutral
Formula: C₁₂H₁₆ClNOS₂

SMILES:

Clc1sc(cc1)C1SCCC(=O)N1CCCC

InChI:

InChI=1/C12H16ClNOS2/c1-2-3-7-14-11(15)6-8-16-12(14)9-4-5-10(13)17-9/h4-5,12H,2-3,6-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1712 kcal/mol

Physical Properties
Molecular Weight: 289.851 g/mol	logS: -4.22481	SlogP: 4.2612	Reactive groups: 0

Topological Properties
Globularity: 0.183843	Sterimol/B1: 2.84499	Sterimol/B2: 3.00283	Sterimol/B3: 4.38866
Sterimol/B4: 9.09871	Sterimol/L: 12.4692

Surface and Volume Properties
Accessible surface: 491.995	Positive charged surface: 265.195	Negative charged surface: 226.801	Volume: 257.625
Hydrophobic surface: 405.592	Hydrophilic surface: 86.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.