MMsINC Database Search


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MMsINC code: MMs00836088

Type: Neutral
Formula: C₁₄H₁₁ClN₂OS

SMILES:

Clc1cc(N2C(SCC2=O)c2cccnc2)ccc1

InChI:

InChI=1/C14H11ClN2OS/c15-11-4-1-5-12(7-11)17-13(18)9-19-14(17)10-3-2-6-16-8-10/h1-8,14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5836 kcal/mol

Physical Properties
Molecular Weight: 290.774 g/mol	logS: -3.74648	SlogP: 3.6091	Reactive groups: 0

Topological Properties
Globularity: 0.325483	Sterimol/B1: 2.42594	Sterimol/B2: 2.91412	Sterimol/B3: 5.84424
Sterimol/B4: 7.51104	Sterimol/L: 11.0279

Surface and Volume Properties
Accessible surface: 473.024	Positive charged surface: 242.492	Negative charged surface: 230.532	Volume: 253.25
Hydrophobic surface: 382.915	Hydrophilic surface: 90.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.