MMsINC Database Search


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MMsINC code: MMs02015432

Type: Neutral
Formula: C₁₈H₂₂ClN₃S

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=S)NCCCC

InChI:

InChI=1/C18H22ClN3S/c1-2-3-10-20-18(23)22-13-12-21-11-4-5-16(21)17(22)14-6-8-15(19)9-7-14/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7118 kcal/mol

Physical Properties
Molecular Weight: 347.914 g/mol	logS: -4.9052	SlogP: 4.583	Reactive groups: 0

Topological Properties
Globularity: 0.158067	Sterimol/B1: 3.84998	Sterimol/B2: 4.93436	Sterimol/B3: 5.70216
Sterimol/B4: 7.40019	Sterimol/L: 15.0049

Surface and Volume Properties
Accessible surface: 606.023	Positive charged surface: 342.705	Negative charged surface: 263.318	Volume: 337.125
Hydrophobic surface: 499.055	Hydrophilic surface: 106.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.