MMsINC Database Search


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MMsINC code: MMs02354657

Type: Ionized
Formula: C₁₁H₁₇N₂O₃S₃-

SMILES:

S(Cc1ccccc1)CCNCNCSS(=O)(=O)[O-]

InChI:

InChI=1/C11H18N2O3S3/c14-19(15,16)18-10-13-9-12-6-7-17-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.96926 kcal/mol

Physical Properties
Molecular Weight: 321.466 g/mol	logS: -2.49107	SlogP: 1.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0275914	Sterimol/B1: 2.90065	Sterimol/B2: 3.61657	Sterimol/B3: 4.24786
Sterimol/B4: 4.33044	Sterimol/L: 18.6207

Surface and Volume Properties
Accessible surface: 567.252	Positive charged surface: 295.851	Negative charged surface: 271.401	Volume: 277.375
Hydrophobic surface: 339.695	Hydrophilic surface: 227.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02354656
NCID-ZINC01731881