MMsINC Database Search


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MMsINC code: MMs02146591

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1cc2oc(nc2cc1)C

InChI:

InChI=1/C14H11ClN2O3S/c1-9-16-12-7-6-10(8-13(12)20-9)17-21(18,19)14-5-3-2-4-11(14)15/h2-8,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5527 kcal/mol

Physical Properties
Molecular Weight: 322.772 g/mol	logS: -4.40331	SlogP: 3.59042	Reactive groups: 0

Topological Properties
Globularity: 0.0740926	Sterimol/B1: 3.37211	Sterimol/B2: 3.80848	Sterimol/B3: 4.13084
Sterimol/B4: 5.59633	Sterimol/L: 14.3683

Surface and Volume Properties
Accessible surface: 502.012	Positive charged surface: 238.979	Negative charged surface: 263.032	Volume: 263.75
Hydrophobic surface: 374.971	Hydrophilic surface: 127.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.