MMsINC Database Search


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MMsINC code: MMs03174140

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC)ccc1OC

InChI:

InChI=1/C18H21ClN2O4S/c1-20-18(22)13-21(11-10-14-6-4-3-5-7-14)26(23,24)15-8-9-17(25-2)16(19)12-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6011 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.08505	SlogP: 2.32797	Reactive groups: 0

Topological Properties
Globularity: 0.145028	Sterimol/B1: 2.39302	Sterimol/B2: 2.55574	Sterimol/B3: 6.64762
Sterimol/B4: 9.48007	Sterimol/L: 15.7169

Surface and Volume Properties
Accessible surface: 627.465	Positive charged surface: 385.082	Negative charged surface: 242.383	Volume: 355.125
Hydrophobic surface: 534.018	Hydrophilic surface: 93.447

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.