MMsINC Database Search


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MMsINC code: MMs02987097

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃OS

SMILES:

Clc1ccccc1CN1CCCN(C1)C(=S)Nc1cc(Cl)c(OC)cc1

InChI:

InChI=1/C19H21Cl2N3OS/c1-25-18-8-7-15(11-17(18)21)22-19(26)24-10-4-9-23(13-24)12-14-5-2-3-6-16(14)20/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2369 kcal/mol

Physical Properties
Molecular Weight: 410.369 g/mol	logS: -6.01664	SlogP: 5.1306	Reactive groups: 0

Topological Properties
Globularity: 0.0814164	Sterimol/B1: 4.09243	Sterimol/B2: 4.3444	Sterimol/B3: 4.4063
Sterimol/B4: 7.71495	Sterimol/L: 15.4218

Surface and Volume Properties
Accessible surface: 637.206	Positive charged surface: 375.441	Negative charged surface: 261.765	Volume: 369.625
Hydrophobic surface: 574.555	Hydrophilic surface: 62.651

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.