MMsINC Database Search


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MMsINC code: MMs01288897

Type: Neutral
Formula: C₁₀H₁₁N₂O₃S₂-

SMILES:

S(=O)(=O)([O-])c1ccc(NC(=S)NCC=C)cc1

InChI:

InChI=1/C10H12N2O3S2/c1-2-7-11-10(16)12-8-3-5-9(6-4-8)17(13,14)15/h2-6H,1,7H2,(H2,11,12,16)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8782 kcal/mol

Physical Properties
Molecular Weight: 271.341 g/mol	logS: -3.26265	SlogP: 1.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0291914	Sterimol/B1: 2.64733	Sterimol/B2: 3.25002	Sterimol/B3: 4.15434
Sterimol/B4: 5.08567	Sterimol/L: 15.899

Surface and Volume Properties
Accessible surface: 482.725	Positive charged surface: 205.095	Negative charged surface: 277.63	Volume: 230
Hydrophobic surface: 221.654	Hydrophilic surface: 261.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs01288898
ENAMINE-ZINC03003042