MMsINC Database Search


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MMsINC code: MMs01310160

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NC(CC)CO

InChI:

InChI=1/C17H25ClN2O4S/c1-2-14(12-21)19-17(22)13-7-8-15(18)16(11-13)25(23,24)20-9-5-3-4-6-10-20/h7-8,11,14,21H,2-6,9-10,12H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5669 kcal/mol

Physical Properties
Molecular Weight: 388.916 g/mol	logS: -3.46122	SlogP: 2.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0452493	Sterimol/B1: 2.25717	Sterimol/B2: 2.62404	Sterimol/B3: 4.35774
Sterimol/B4: 7.80758	Sterimol/L: 17.2837

Surface and Volume Properties
Accessible surface: 602.966	Positive charged surface: 392.416	Negative charged surface: 210.549	Volume: 344.125
Hydrophobic surface: 469.326	Hydrophilic surface: 133.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.