MMsINC Database Search


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MMsINC code: MMs01295178

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₃

SMILES:

S(=O)(=O)(CCSS(=O)(=O)c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O4S3/c15-11-1-5-13(6-2-11)22(17,18)10-9-21-23(19,20)14-7-3-12(16)4-8-14/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4134 kcal/mol

Physical Properties
Molecular Weight: 372.49 g/mol	logS: -4.00616	SlogP: 1.7468	Reactive groups: 0

Topological Properties
Globularity: 0.0737787	Sterimol/B1: 4.25471	Sterimol/B2: 4.44322	Sterimol/B3: 4.55233
Sterimol/B4: 4.78895	Sterimol/L: 17.4699

Surface and Volume Properties
Accessible surface: 572.114	Positive charged surface: 288.155	Negative charged surface: 283.959	Volume: 306
Hydrophobic surface: 304.961	Hydrophilic surface: 267.153

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: no related molecules available.