MMsINC Database Search


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MMsINC code: MMs00933394

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C18H18ClN3O2S/c19-15-6-9-18-20-17(13-21(18)12-15)14-4-7-16(8-5-14)25(23,24)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1067 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.50944	SlogP: 3.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0477705	Sterimol/B1: 2.84843	Sterimol/B2: 3.32246	Sterimol/B3: 4.67193
Sterimol/B4: 5.04073	Sterimol/L: 19.3589

Surface and Volume Properties
Accessible surface: 596.393	Positive charged surface: 316.416	Negative charged surface: 279.977	Volume: 331.25
Hydrophobic surface: 514.751	Hydrophilic surface: 81.642

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.