MMsINC Database Search


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MMsINC code: MMs00167364

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCC2)ccc1C

InChI:

InChI=1/C18H25ClN2O3S/c1-13-6-7-16(12-17(13)19)25(23,24)21-10-8-14(9-11-21)18(22)20-15-4-2-3-5-15/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.436 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -3.63055	SlogP: 3.10792	Reactive groups: 0

Topological Properties
Globularity: 0.10972	Sterimol/B1: 2.15416	Sterimol/B2: 4.18737	Sterimol/B3: 4.42789
Sterimol/B4: 8.47266	Sterimol/L: 16.2426

Surface and Volume Properties
Accessible surface: 622.722	Positive charged surface: 382.74	Negative charged surface: 239.983	Volume: 352.375
Hydrophobic surface: 535.421	Hydrophilic surface: 87.301

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.