MMsINC Database Search


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MMsINC code: MMs01384663

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(c1ccc(NC(=O)CCSC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5S2/c1-24-11-10-16(19)17-12-2-6-14(7-3-12)25(22,23)15-8-4-13(5-9-15)18(20)21/h2-9H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4403 kcal/mol

Physical Properties
Molecular Weight: 380.445 g/mol	logS: -5.21555	SlogP: 3.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0592479	Sterimol/B1: 3.48024	Sterimol/B2: 4.36871	Sterimol/B3: 4.75008
Sterimol/B4: 5.44203	Sterimol/L: 20.3776

Surface and Volume Properties
Accessible surface: 617.617	Positive charged surface: 286.458	Negative charged surface: 331.158	Volume: 320.5
Hydrophobic surface: 396.586	Hydrophilic surface: 221.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.