MMsINC Database Search


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MMsINC code: MMs00215701

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H18ClN3O2S/c1-3-21(4-2)24(22,23)15-8-5-13(6-9-15)16-12-20-11-14(18)7-10-17(20)19-16/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2158 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -4.40971	SlogP: 3.7535	Reactive groups: 0

Topological Properties
Globularity: 0.0493152	Sterimol/B1: 2.35434	Sterimol/B2: 2.50104	Sterimol/B3: 5.41952
Sterimol/B4: 6.10182	Sterimol/L: 18.6002

Surface and Volume Properties
Accessible surface: 586.667	Positive charged surface: 294.729	Negative charged surface: 291.938	Volume: 325.375
Hydrophobic surface: 465.612	Hydrophilic surface: 121.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.