MMsINC Database Search


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MMsINC code: MMs00412853

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2ccc(Cl)cc2)n1CC

InChI:

InChI=1/C17H15Cl2N3S/c1-2-22-16(13-5-9-15(19)10-6-13)20-21-17(22)23-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3299 kcal/mol

Physical Properties
Molecular Weight: 364.3 g/mol	logS: -7.74988	SlogP: 6.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0398032	Sterimol/B1: 2.45224	Sterimol/B2: 3.32288	Sterimol/B3: 3.79909
Sterimol/B4: 6.77615	Sterimol/L: 20.5757

Surface and Volume Properties
Accessible surface: 594.674	Positive charged surface: 265.283	Negative charged surface: 329.391	Volume: 323.375
Hydrophobic surface: 509.046	Hydrophilic surface: 85.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.