MMsINC Database Search


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MMsINC code: MMs03923357

Type: Neutral
Formula: C₉H₁₀N₂O₃S₂

SMILES:

SC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H10N2O3S2/c12-8(5-10-9(15)16)6-1-3-7(4-2-6)11(13)14/h1-4,8,12H,5H2,(H2,10,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8588 kcal/mol

Physical Properties
Molecular Weight: 258.322 g/mol	logS: -4.39808	SlogP: 1.528	Reactive groups: 0

Topological Properties
Globularity: 0.0890044	Sterimol/B1: 2.4199	Sterimol/B2: 3.17851	Sterimol/B3: 4.81684
Sterimol/B4: 5.13514	Sterimol/L: 15.0901

Surface and Volume Properties
Accessible surface: 453.833	Positive charged surface: 174.704	Negative charged surface: 279.129	Volume: 214.375
Hydrophobic surface: 186.813	Hydrophilic surface: 267.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.