MMsINC Database Search


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MMsINC code: MMs03356887

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4794 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.36188	SlogP: 2.70947	Reactive groups: 0

Topological Properties
Globularity: 0.127119	Sterimol/B1: 2.35591	Sterimol/B2: 3.74209	Sterimol/B3: 5.37451
Sterimol/B4: 10.2046	Sterimol/L: 14.8825

Surface and Volume Properties
Accessible surface: 621.147	Positive charged surface: 336.301	Negative charged surface: 284.847	Volume: 349.625
Hydrophobic surface: 518.359	Hydrophilic surface: 102.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.