MMsINC Database Search


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MMsINC code: MMs00735848

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)CN(Cc1occc1)C(=S)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-2-25-19-11-9-18(10-12-19)23-21(27)24(15-20-4-3-13-26-20)14-16-5-7-17(22)8-6-16/h3-13H,2,14-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.109 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -7.17503	SlogP: 6.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0665496	Sterimol/B1: 3.75134	Sterimol/B2: 3.96477	Sterimol/B3: 6.74061
Sterimol/B4: 7.84226	Sterimol/L: 17.3382

Surface and Volume Properties
Accessible surface: 676.105	Positive charged surface: 350.75	Negative charged surface: 325.355	Volume: 376.25
Hydrophobic surface: 584.587	Hydrophilic surface: 91.518

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.