MMsINC Database Search


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MMsINC code: MMs00659243

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃S₂

SMILES:

Clc1cc(ccc1Cl)CSc1nnc(n1CC=C)-c1sccc1

InChI:

InChI=1/C16H13Cl2N3S2/c1-2-7-21-15(14-4-3-8-22-14)19-20-16(21)23-10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0981 kcal/mol

Physical Properties
Molecular Weight: 382.339 g/mol	logS: -7.54145	SlogP: 6.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0508777	Sterimol/B1: 2.26809	Sterimol/B2: 3.56021	Sterimol/B3: 4.58834
Sterimol/B4: 7.71527	Sterimol/L: 18.9167

Surface and Volume Properties
Accessible surface: 606.935	Positive charged surface: 252.386	Negative charged surface: 354.549	Volume: 327
Hydrophobic surface: 489.8	Hydrophilic surface: 117.135

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.