MMsINC Database Search


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MMsINC code: MMs00900882

Type: Neutral
Formula: C₁₈H₂₀ClNO₃S

SMILES:

Clc1ccccc1CS(=O)(=O)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H20ClNO3S/c1-14(15-7-3-2-4-8-15)20-18(21)11-12-24(22,23)13-16-9-5-6-10-17(16)19/h2-10,14H,11-13H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1608 kcal/mol

Physical Properties
Molecular Weight: 365.881 g/mol	logS: -4.3535	SlogP: 3.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0458906	Sterimol/B1: 2.15079	Sterimol/B2: 3.38419	Sterimol/B3: 3.85782
Sterimol/B4: 6.097	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 628.761	Positive charged surface: 330.638	Negative charged surface: 298.123	Volume: 335.125
Hydrophobic surface: 527.119	Hydrophilic surface: 101.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.