MMsINC Database Search


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MMsINC code: MMs00333909

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1

InChI:

InChI=1/C14H14ClN3O3S/c15-11-1-3-13(4-2-11)22(20,21)17-10-7-14(19)18-12-5-8-16-9-6-12/h1-6,8-9,17H,7,10H2,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4779 kcal/mol

Physical Properties
Molecular Weight: 339.803 g/mol	logS: -2.57736	SlogP: 2.0421	Reactive groups: 0

Topological Properties
Globularity: 0.0466117	Sterimol/B1: 2.68626	Sterimol/B2: 4.44351	Sterimol/B3: 4.72497
Sterimol/B4: 5.91515	Sterimol/L: 16.6157

Surface and Volume Properties
Accessible surface: 562.651	Positive charged surface: 308.606	Negative charged surface: 254.045	Volume: 288.125
Hydrophobic surface: 421.815	Hydrophilic surface: 140.836

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.