MMsINC Database Search


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MMsINC code: MMs00534559

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCC)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-2-12-20-18(22)17(13-14-6-4-3-5-7-14)21-25(23,24)16-10-8-15(19)9-11-16/h3-11,17,21H,2,12-13H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5663 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.48807	SlogP: 2.75577	Reactive groups: 0

Topological Properties
Globularity: 0.12459	Sterimol/B1: 2.40694	Sterimol/B2: 3.29948	Sterimol/B3: 4.20402
Sterimol/B4: 9.32117	Sterimol/L: 15.1109

Surface and Volume Properties
Accessible surface: 613.053	Positive charged surface: 326.373	Negative charged surface: 286.681	Volume: 345.75
Hydrophobic surface: 504.921	Hydrophilic surface: 108.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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.