MMsINC Database Search


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MMsINC code: MMs02561004

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃S₃

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=S)N(NS(=O)(=O)c2ccccc2)C\1=O

InChI:

InChI=1/C16H11ClN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-10,18H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.126 kcal/mol

Physical Properties
Molecular Weight: 410.926 g/mol	logS: -6.99912	SlogP: 3.4347	Reactive groups: 0

Topological Properties
Globularity: 0.0791085	Sterimol/B1: 2.52615	Sterimol/B2: 2.90219	Sterimol/B3: 5.02168
Sterimol/B4: 7.19038	Sterimol/L: 16.6384

Surface and Volume Properties
Accessible surface: 573.627	Positive charged surface: 222.178	Negative charged surface: 351.448	Volume: 326.75
Hydrophobic surface: 389.262	Hydrophilic surface: 184.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.