MMsINC Database Search


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MMsINC code: MMs02024466

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)NCCc1nc(sc1)-c1cccnc1)CC

InChI:

InChI=1/C16H17N3O2S3/c1-2-14-5-6-15(23-14)24(20,21)18-9-7-13-11-22-16(19-13)12-4-3-8-17-10-12/h3-6,8,10-11,18H,2,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7174 kcal/mol

Physical Properties
Molecular Weight: 379.529 g/mol	logS: -3.98247	SlogP: 3.34994	Reactive groups: 0

Topological Properties
Globularity: 0.0544617	Sterimol/B1: 2.81873	Sterimol/B2: 3.04701	Sterimol/B3: 4.19926
Sterimol/B4: 8.66945	Sterimol/L: 15.2663

Surface and Volume Properties
Accessible surface: 633.664	Positive charged surface: 366.93	Negative charged surface: 266.734	Volume: 331.625
Hydrophobic surface: 494.509	Hydrophilic surface: 139.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.