MMsINC Database Search


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MMsINC code: MMs02987034

Type: Neutral
Formula: C₂₀H₂₄ClN₃S

SMILES:

Clc1ccccc1CN1CCCN(C1)C(=S)Nc1ccccc1CC

InChI:

InChI=1/C20H24ClN3S/c1-2-16-8-4-6-11-19(16)22-20(25)24-13-7-12-23(15-24)14-17-9-3-5-10-18(17)21/h3-6,8-11H,2,7,12-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3048 kcal/mol

Physical Properties
Molecular Weight: 373.952 g/mol	logS: -5.90766	SlogP: 5.03097	Reactive groups: 0

Topological Properties
Globularity: 0.108053	Sterimol/B1: 3.91744	Sterimol/B2: 3.97631	Sterimol/B3: 4.41481
Sterimol/B4: 7.13169	Sterimol/L: 14.0757

Surface and Volume Properties
Accessible surface: 613.312	Positive charged surface: 368.633	Negative charged surface: 244.679	Volume: 361.625
Hydrophobic surface: 544.621	Hydrophilic surface: 68.691

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.