MMsINC Database Search


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MMsINC code: MMs01604446

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₂S₂

SMILES:

Clc1ncc(S(=O)(=O)Nc2n3c(nc2-c2sccc2)C=C(C=C3)C)cc1

InChI:

InChI=1/C17H13ClN4O2S2/c1-11-6-7-22-15(9-11)20-16(13-3-2-8-25-13)17(22)21-26(23,24)12-4-5-14(18)19-10-12/h2-10,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8517 kcal/mol

Physical Properties
Molecular Weight: 404.902 g/mol	logS: -4.72436	SlogP: 4.3484	Reactive groups: 0

Topological Properties
Globularity: 0.192757	Sterimol/B1: 4.73598	Sterimol/B2: 4.88235	Sterimol/B3: 5.03011
Sterimol/B4: 5.48319	Sterimol/L: 13.8658

Surface and Volume Properties
Accessible surface: 580.792	Positive charged surface: 257.447	Negative charged surface: 323.345	Volume: 333.75
Hydrophobic surface: 480.071	Hydrophilic surface: 100.721

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.