MMsINC Database Search


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MMsINC code: MMs00162742

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2sccc2)c(cc1)C

InChI:

InChI=1/C18H19ClN2O2S/c1-12-4-5-14(19)11-15(12)20-17(22)13-6-8-21(9-7-13)18(23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0288 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -4.43174	SlogP: 4.20082	Reactive groups: 0

Topological Properties
Globularity: 0.0489292	Sterimol/B1: 2.44147	Sterimol/B2: 3.49933	Sterimol/B3: 4.03122
Sterimol/B4: 8.03332	Sterimol/L: 17.0856

Surface and Volume Properties
Accessible surface: 601.205	Positive charged surface: 310.68	Negative charged surface: 290.525	Volume: 326.75
Hydrophobic surface: 541.075	Hydrophilic surface: 60.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.