MMsINC Database Search


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MMsINC code: MMs00722974

Type: Neutral
Formula: C₁₈H₂₁ClN₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H21ClN2S/c1-2-3-6-14-9-11-16(12-10-14)21-18(22)20-13-15-7-4-5-8-17(15)19/h4-5,7-12H,2-3,6,13H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3339 kcal/mol

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

Topological Properties
Globularity: 0.031177	Sterimol/B1: 2.33008	Sterimol/B2: 3.10136	Sterimol/B3: 5.15974
Sterimol/B4: 5.40998	Sterimol/L: 20.6499

Surface and Volume Properties
Accessible surface: 616.824	Positive charged surface: 347.466	Negative charged surface: 269.358	Volume: 328.75
Hydrophobic surface: 506.842	Hydrophilic surface: 109.982

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.