MMsINC Database Search


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MMsINC code: MMs02875708

Type: Ionized
Formula: C₁₁H₁₄N₃O₃S₂-

SMILES:

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

InChI:

InChI=1/C11H15N3O3S2/c1-7(2)10(15)14-11(18)13-8-3-5-9(6-4-8)19(12,16)17/h3-7H,1-2H3,(H4,12,13,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6722 kcal/mol

Physical Properties
Molecular Weight: 300.383 g/mol	logS: -3.71236	SlogP: 1.1272	Reactive groups: 0

Topological Properties
Globularity: 0.032513	Sterimol/B1: 3.06689	Sterimol/B2: 4.02289	Sterimol/B3: 4.24944
Sterimol/B4: 4.37601	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 524.578	Positive charged surface: 248.519	Negative charged surface: 276.058	Volume: 258.625
Hydrophobic surface: 269.624	Hydrophilic surface: 254.954

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02875707
PUBCHEM-ZINC02137020