MMsINC Database Search


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MMsINC code: MMs03426150

Type: Neutral
Formula: C₁₈H₂₂ClN₃OS

SMILES:

Clc1ccc(cc1)CN(Cc1ncccc1)C(=S)NCCCOC

InChI:

InChI=1/C18H22ClN3OS/c1-23-12-4-11-21-18(24)22(14-17-5-2-3-10-20-17)13-15-6-8-16(19)9-7-15/h2-3,5-10H,4,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6965 kcal/mol

Physical Properties
Molecular Weight: 363.913 g/mol	logS: -4.4612	SlogP: 4.181	Reactive groups: 0

Topological Properties
Globularity: 0.0666272	Sterimol/B1: 2.92262	Sterimol/B2: 4.90525	Sterimol/B3: 5.47525
Sterimol/B4: 8.88215	Sterimol/L: 16.6887

Surface and Volume Properties
Accessible surface: 639.668	Positive charged surface: 403.191	Negative charged surface: 236.477	Volume: 350.125
Hydrophobic surface: 565.637	Hydrophilic surface: 74.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.