MMsINC Database Search


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MMsINC code: MMs02581292

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S₂

SMILES:

Clc1cc(S(=O)(=O)NCC(=O)Nc2sc3c(CCCC3)c2C#N)ccc1

InChI:

InChI=1/C17H16ClN3O3S2/c18-11-4-3-5-12(8-11)26(23,24)20-10-16(22)21-17-14(9-19)13-6-1-2-7-15(13)25-17/h3-5,8,20H,1-2,6-7,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8823 kcal/mol

Physical Properties
Molecular Weight: 409.918 g/mol	logS: -5.35833	SlogP: 3.06892	Reactive groups: 0

Topological Properties
Globularity: 0.0441564	Sterimol/B1: 2.34896	Sterimol/B2: 4.4198	Sterimol/B3: 5.79851
Sterimol/B4: 6.05064	Sterimol/L: 17.8063

Surface and Volume Properties
Accessible surface: 632.34	Positive charged surface: 320.318	Negative charged surface: 312.022	Volume: 342.625
Hydrophobic surface: 443.768	Hydrophilic surface: 188.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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.