MMsINC Database Search


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MMsINC code: MMs02630817

Type: Ionized
Formula: C₁₃H₁₁N₂O₃S₂-

SMILES:

S1CC(N=C1c1sc2cc(OCC)ccc2n1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O3S2/c1-2-18-7-3-4-8-10(5-7)20-12(14-8)11-15-9(6-19-11)13(16)17/h3-5,9H,2,6H2,1H3,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7478 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -4.13205	SlogP: 1.3069	Reactive groups: 0

Topological Properties
Globularity: 0.024103	Sterimol/B1: 3.3414	Sterimol/B2: 3.4898	Sterimol/B3: 3.79008
Sterimol/B4: 4.58068	Sterimol/L: 17.9273

Surface and Volume Properties
Accessible surface: 523.203	Positive charged surface: 277.549	Negative charged surface: 245.654	Volume: 259.625
Hydrophobic surface: 325.119	Hydrophilic surface: 198.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02630816
PUBCHEM-ZINC00057391