MMsINC Database Search


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MMsINC code: MMs01048809

Type: Neutral
Formula: C₂₁H₂₃ClN₂OS

SMILES:

Clc1cc(ccc1)CSc1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H23ClN2OS/c1-3-23(4-2)21(25)14-24-13-20(18-10-5-6-11-19(18)24)26-15-16-8-7-9-17(22)12-16/h5-13H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0487 kcal/mol

Physical Properties
Molecular Weight: 386.947 g/mol	logS: -5.81338	SlogP: 5.9882	Reactive groups: 0

Topological Properties
Globularity: 0.0900474	Sterimol/B1: 3.27465	Sterimol/B2: 4.68551	Sterimol/B3: 5.69785
Sterimol/B4: 7.85888	Sterimol/L: 17.8251

Surface and Volume Properties
Accessible surface: 673.779	Positive charged surface: 367.333	Negative charged surface: 300.857	Volume: 377.5
Hydrophobic surface: 569.455	Hydrophilic surface: 104.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.