MMsINC Database Search


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MMsINC code: MMs02652376

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H14ClNO4S/c16-12-3-1-11(2-4-12)10-17-22(18,19)13-5-6-14-15(9-13)21-8-7-20-14/h1-6,9,17H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1405 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -3.97465	SlogP: 2.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0980126	Sterimol/B1: 2.95759	Sterimol/B2: 3.13835	Sterimol/B3: 4.84394
Sterimol/B4: 6.38605	Sterimol/L: 16.9789

Surface and Volume Properties
Accessible surface: 551.484	Positive charged surface: 295.377	Negative charged surface: 256.107	Volume: 284.75
Hydrophobic surface: 446.543	Hydrophilic surface: 104.941

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.