MMsINC Database Search


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MMsINC code: MMs01711186

Type: Neutral
Formula: C₁₅H₁₈ClNO₆S

SMILES:

Clc1cc(C)c(OCC(OCC(=O)NC2CCS(=O)(=O)C2)=O)cc1

InChI:

InChI=1/C15H18ClNO6S/c1-10-6-11(16)2-3-13(10)22-8-15(19)23-7-14(18)17-12-4-5-24(20,21)9-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6974 kcal/mol

Physical Properties
Molecular Weight: 375.829 g/mol	logS: -3.37254	SlogP: 0.87372	Reactive groups: 1

Topological Properties
Globularity: 0.0219019	Sterimol/B1: 1.97486	Sterimol/B2: 3.46532	Sterimol/B3: 3.71649
Sterimol/B4: 6.79019	Sterimol/L: 20.5206

Surface and Volume Properties
Accessible surface: 627.15	Positive charged surface: 338.292	Negative charged surface: 288.858	Volume: 315.625
Hydrophobic surface: 460.47	Hydrophilic surface: 166.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.