MMsINC Database Search


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MMsINC code: MMs01580863

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)CCNS(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H21ClN2O3S/c1-13-6-7-14(2)17(10-13)25(23,24)21-9-8-18(22)20-12-15-4-3-5-16(19)11-15/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0796 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.41393	SlogP: 3.20804	Reactive groups: 0

Topological Properties
Globularity: 0.0785613	Sterimol/B1: 2.02892	Sterimol/B2: 4.15543	Sterimol/B3: 4.65553
Sterimol/B4: 7.37538	Sterimol/L: 18.7715

Surface and Volume Properties
Accessible surface: 654.217	Positive charged surface: 344.736	Negative charged surface: 309.481	Volume: 344.75
Hydrophobic surface: 530.402	Hydrophilic surface: 123.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.