MMsINC Database Search


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MMsINC code: MMs01995105

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)ccc1

InChI:

InChI=1/C18H21ClN2O2S/c1-14-6-7-18(12-15(14)2)24(22,23)21-10-8-20(9-11-21)17-5-3-4-16(19)13-17/h3-7,12-13H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.852 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.85116	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.196339	Sterimol/B1: 3.06006	Sterimol/B2: 3.78688	Sterimol/B3: 5.22274
Sterimol/B4: 7.70644	Sterimol/L: 14.3101

Surface and Volume Properties
Accessible surface: 587.294	Positive charged surface: 318.872	Negative charged surface: 268.422	Volume: 333.625
Hydrophobic surface: 518.707	Hydrophilic surface: 68.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.