MMsINC Database Search


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MMsINC code: MMs02256672

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(N2CCN(CC2)C(=S)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-23-17-8-3-14(13-18(17)24-2)19(25)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.404 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.60256	SlogP: 3.8549	Reactive groups: 0

Topological Properties
Globularity: 0.113928	Sterimol/B1: 2.09729	Sterimol/B2: 4.19336	Sterimol/B3: 4.76146
Sterimol/B4: 8.07083	Sterimol/L: 17.542

Surface and Volume Properties
Accessible surface: 625.318	Positive charged surface: 390.331	Negative charged surface: 234.987	Volume: 348.25
Hydrophobic surface: 536.116	Hydrophilic surface: 89.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.