MMsINC Database Search


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MMsINC code: MMs00978841

Type: Neutral
Formula: C₁₉H₁₉ClN₂OS

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(SC)cc2)ccc1

InChI:

InChI=1/C19H19ClN2OS/c1-24-16-9-7-13(8-10-16)18-21-11-3-6-17(21)19(23)22(18)15-5-2-4-14(20)12-15/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.588 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -5.48441	SlogP: 4.6672	Reactive groups: 0

Topological Properties
Globularity: 0.13532	Sterimol/B1: 3.71758	Sterimol/B2: 4.00202	Sterimol/B3: 4.53388
Sterimol/B4: 7.96693	Sterimol/L: 14.0269

Surface and Volume Properties
Accessible surface: 557.19	Positive charged surface: 303.714	Negative charged surface: 253.476	Volume: 328.25
Hydrophobic surface: 479.255	Hydrophilic surface: 77.935

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

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.