MMsINC Database Search


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MMsINC code: MMs02858943

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1SN(O)O)CC1CCCC1

InChI:

InChI=1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22-17(18)19)23(20,21)16-13(15-10)5-8-3-1-2-4-8/h6-8,13,15-16,18-19H,1-5H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3879 kcal/mol

Physical Properties
Molecular Weight: 379.889 g/mol	logS: -4.9851	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0811889	Sterimol/B1: 2.48778	Sterimol/B2: 4.03379	Sterimol/B3: 4.71754
Sterimol/B4: 6.41824	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 569.7	Positive charged surface: 314.584	Negative charged surface: 255.116	Volume: 306.5
Hydrophobic surface: 353.113	Hydrophilic surface: 216.587

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.