MMsINC Database Search


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MMsINC code: MMs00115564

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2cccnc2)ccc1

InChI:

InChI=1/C14H14ClN3O3S/c1-22(20,21)18(13-6-2-4-11(15)8-13)10-14(19)17-12-5-3-7-16-9-12/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8383 kcal/mol

Physical Properties
Molecular Weight: 339.803 g/mol	logS: -2.77102	SlogP: 2.1397	Reactive groups: 0

Topological Properties
Globularity: 0.128232	Sterimol/B1: 2.2962	Sterimol/B2: 3.57876	Sterimol/B3: 5.36107
Sterimol/B4: 8.29817	Sterimol/L: 14.2182

Surface and Volume Properties
Accessible surface: 543.679	Positive charged surface: 298.682	Negative charged surface: 244.998	Volume: 287.875
Hydrophobic surface: 439.518	Hydrophilic surface: 104.161

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.