MMsINC Database Search


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MMsINC code: MMs02097162

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃S

SMILES:

Clc1ccc(cc1)-c1nc(ncc1Sc1ccc(Cl)cc1)N

InChI:

InChI=1/C16H11Cl2N3S/c17-11-3-1-10(2-4-11)15-14(9-20-16(19)21-15)22-13-7-5-12(18)6-8-13/h1-9H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8154 kcal/mol

Physical Properties
Molecular Weight: 348.257 g/mol	logS: -7.31938	SlogP: 5.1838	Reactive groups: 0

Topological Properties
Globularity: 0.0828922	Sterimol/B1: 3.2192	Sterimol/B2: 4.10536	Sterimol/B3: 5.53039
Sterimol/B4: 6.4172	Sterimol/L: 16.3607

Surface and Volume Properties
Accessible surface: 556.535	Positive charged surface: 253.409	Negative charged surface: 299.262	Volume: 295
Hydrophobic surface: 428.678	Hydrophilic surface: 127.857

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.