MMsINC Database Search


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MMsINC code: MMs03087440

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₂S

SMILES:

Clc1cc(N2CCN(CC2)c2ccncc2S(=O)(=O)NC)ccc1

InChI:

InChI=1/C16H19ClN4O2S/c1-18-24(22,23)16-12-19-6-5-15(16)21-9-7-20(8-10-21)14-4-2-3-13(17)11-14/h2-6,11-12,18H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.573 kcal/mol

Physical Properties
Molecular Weight: 366.873 g/mol	logS: -2.49701	SlogP: 1.9697	Reactive groups: 0

Topological Properties
Globularity: 0.0998535	Sterimol/B1: 2.30685	Sterimol/B2: 3.04475	Sterimol/B3: 4.66089
Sterimol/B4: 7.60537	Sterimol/L: 15.2304

Surface and Volume Properties
Accessible surface: 559.722	Positive charged surface: 347.705	Negative charged surface: 212.017	Volume: 321.5
Hydrophobic surface: 451.901	Hydrophilic surface: 107.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.