MMsINC Database Search


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MMsINC code: MMs01620953

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C17H15ClN2O4S2/c18-15-5-6-16(25-15)26(22,23)20-9-7-19(8-10-20)17(21)14-11-12-3-1-2-4-13(12)24-14/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5165 kcal/mol

Physical Properties
Molecular Weight: 410.902 g/mol	logS: -5.89057	SlogP: 3.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0705036	Sterimol/B1: 3.62264	Sterimol/B2: 4.46849	Sterimol/B3: 4.72502
Sterimol/B4: 6.03915	Sterimol/L: 17.7328

Surface and Volume Properties
Accessible surface: 615.692	Positive charged surface: 297.274	Negative charged surface: 313.234	Volume: 335.5
Hydrophobic surface: 525.797	Hydrophilic surface: 89.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.