MMsINC Database Search


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MMsINC code: MMs01840617

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃S₂

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1CC)-c1sccc1

InChI:

InChI=1/C15H13Cl2N3S2/c1-2-20-14(13-4-3-7-21-13)18-19-15(20)22-9-10-5-6-11(16)8-12(10)17/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6327 kcal/mol

Physical Properties
Molecular Weight: 370.328 g/mol	logS: -7.37243	SlogP: 6.1584	Reactive groups: 0

Topological Properties
Globularity: 0.048902	Sterimol/B1: 2.43579	Sterimol/B2: 3.43538	Sterimol/B3: 4.33199
Sterimol/B4: 6.65592	Sterimol/L: 18.9177

Surface and Volume Properties
Accessible surface: 580.332	Positive charged surface: 246.95	Negative charged surface: 333.383	Volume: 313.375
Hydrophobic surface: 494.377	Hydrophilic surface: 85.955

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.