MMsINC Database Search


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MMsINC code: MMs01847355

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O₄S₂

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C17H14Cl2N4O4S2/c1-11-8-9-20-17(21-11)23-28(24,25)14-5-3-13(4-6-14)22-29(26,27)16-10-12(18)2-7-15(16)19/h2-10,22H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.206609 kcal/mol

Physical Properties
Molecular Weight: 473.361 g/mol	logS: -5.99513	SlogP: 3.69342	Reactive groups: 0

Topological Properties
Globularity: 0.11932	Sterimol/B1: 3.73503	Sterimol/B2: 4.08091	Sterimol/B3: 6.08086
Sterimol/B4: 6.57926	Sterimol/L: 17.0999

Surface and Volume Properties
Accessible surface: 653.893	Positive charged surface: 288.319	Negative charged surface: 365.574	Volume: 369.5
Hydrophobic surface: 471.503	Hydrophilic surface: 182.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.