MMsINC Database Search


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MMsINC code: MMs02373637

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S₃

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNSC(=S)N(CC)CC

InChI:

InChI=1/C13H21N3O2S3/c1-3-16(4-2)13(19)20-15-10-9-11-5-7-12(8-6-11)21(14,17)18/h5-8,15H,3-4,9-10H2,1-2H3,(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5977 kcal/mol

Physical Properties
Molecular Weight: 347.528 g/mol	logS: -4.58455	SlogP: 1.74097	Reactive groups: 0

Topological Properties
Globularity: 0.0362443	Sterimol/B1: 2.3713	Sterimol/B2: 3.58706	Sterimol/B3: 3.89606
Sterimol/B4: 6.68461	Sterimol/L: 19.2337

Surface and Volume Properties
Accessible surface: 601.737	Positive charged surface: 345.902	Negative charged surface: 255.836	Volume: 314.875
Hydrophobic surface: 361.861	Hydrophilic surface: 239.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02373638
NCID-ZINC01860826