MMsINC Database Search


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MMsINC code: MMs00978856

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2sccc2C)ccc1

InChI:

InChI=1/C17H17ClN2OS/c1-11-7-9-22-15(11)16-19-8-3-6-14(19)17(21)20(16)13-5-2-4-12(18)10-13/h2,4-5,7,9-10,14,16H,3,6,8H2,1H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4276 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -4.43015	SlogP: 4.31522	Reactive groups: 0

Topological Properties
Globularity: 0.309728	Sterimol/B1: 2.57251	Sterimol/B2: 3.03495	Sterimol/B3: 6.02891
Sterimol/B4: 8.54729	Sterimol/L: 12.534

Surface and Volume Properties
Accessible surface: 524.839	Positive charged surface: 266.273	Negative charged surface: 258.566	Volume: 301.25
Hydrophobic surface: 495.23	Hydrophilic surface: 29.609

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.