MMsINC Database Search


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MMsINC code: MMs02713158

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1-c1nc(sc1)Nc1ncccc1C

InChI:

InChI=1/C15H11Cl2N3S/c1-9-3-2-6-18-14(9)20-15-19-13(8-21-15)11-5-4-10(16)7-12(11)17/h2-8H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8221 kcal/mol

Physical Properties
Molecular Weight: 336.246 g/mol	logS: -5.55392	SlogP: 5.56392	Reactive groups: 0

Topological Properties
Globularity: 0.0250211	Sterimol/B1: 1.99278	Sterimol/B2: 2.56362	Sterimol/B3: 4.18547
Sterimol/B4: 6.69292	Sterimol/L: 17.2617

Surface and Volume Properties
Accessible surface: 541.95	Positive charged surface: 248.941	Negative charged surface: 293.009	Volume: 286
Hydrophobic surface: 503.241	Hydrophilic surface: 38.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.