MMsINC Database Search


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MMsINC code: MMs02764896

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)Nc2ccccc2)ccc1Cl

InChI:

InChI=1/C17H17Cl2N3S/c18-15-7-6-14(12-16(15)19)21-8-10-22(11-9-21)17(23)20-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.134 kcal/mol

Physical Properties
Molecular Weight: 366.316 g/mol	logS: -6.11495	SlogP: 4.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0623133	Sterimol/B1: 3.37754	Sterimol/B2: 3.90847	Sterimol/B3: 4.57599
Sterimol/B4: 4.77098	Sterimol/L: 18.7869

Surface and Volume Properties
Accessible surface: 587.402	Positive charged surface: 293.574	Negative charged surface: 293.829	Volume: 323.625
Hydrophobic surface: 515.523	Hydrophilic surface: 71.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.