MMsINC Database Search


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MMsINC code: MMs00722513

Type: Neutral
Formula: C₁₈H₂₁ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H21ClN2S/c1-2-3-4-14-7-11-17(12-8-14)21-18(22)20-13-15-5-9-16(19)10-6-15/h5-12H,2-4,13H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4358 kcal/mol

Physical Properties
Molecular Weight: 332.899 g/mol	logS: -7.1666	SlogP: 5.43557	Reactive groups: 0

Topological Properties
Globularity: 0.0331365	Sterimol/B1: 2.60183	Sterimol/B2: 2.86223	Sterimol/B3: 4.87583
Sterimol/B4: 5.30849	Sterimol/L: 21.8032

Surface and Volume Properties
Accessible surface: 626.24	Positive charged surface: 352.777	Negative charged surface: 273.463	Volume: 328.375
Hydrophobic surface: 511.619	Hydrophilic surface: 114.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.