MMsINC Database Search


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MMsINC code: MMs01028636

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)CCCN1Sc2c(cccc2)C1=O

InChI:

InChI=1/C18H17ClN2O2S/c19-15-8-3-1-6-13(15)12-20-17(22)10-5-11-21-18(23)14-7-2-4-9-16(14)24-21/h1-4,6-9H,5,10-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9462 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.46563	SlogP: 4.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0317634	Sterimol/B1: 2.82328	Sterimol/B2: 3.24809	Sterimol/B3: 3.70239
Sterimol/B4: 5.78436	Sterimol/L: 20.5196

Surface and Volume Properties
Accessible surface: 621.656	Positive charged surface: 327.469	Negative charged surface: 294.187	Volume: 328.875
Hydrophobic surface: 537.576	Hydrophilic surface: 84.08

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.