MMsINC Database Search


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MMsINC code: MMs02051155

Type: Neutral
Formula: C₁₄H₁₈ClNO₄S

SMILES:

Clc1ccc(OCCCC(=O)NC2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C14H18ClNO4S/c15-11-3-5-13(6-4-11)20-8-1-2-14(17)16-12-7-9-21(18,19)10-12/h3-6,12H,1-2,7-10H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1899 kcal/mol

Physical Properties
Molecular Weight: 331.82 g/mol	logS: -2.88759	SlogP: 1.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0283152	Sterimol/B1: 2.51206	Sterimol/B2: 2.96791	Sterimol/B3: 4.13289
Sterimol/B4: 5.14925	Sterimol/L: 19.5475

Surface and Volume Properties
Accessible surface: 575.804	Positive charged surface: 312.906	Negative charged surface: 262.898	Volume: 288.25
Hydrophobic surface: 450.802	Hydrophilic surface: 125.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.