MMsINC Database Search


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MMsINC code: MMs00877966

Type: Ionized
Formula: C₁₄H₁₅N₄O₂S+

SMILES:

S(=O)(=O)(NCCc1[nH+]c[nH]c1)c1c2ncccc2ccc1

InChI:

InChI=1/C14H14N4O2S/c19-21(20,18-8-6-12-9-15-10-17-12)13-5-1-3-11-4-2-7-16-14(11)13/h1-5,7,9-10,18H,6,8H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2946 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.37352	SlogP: 0.89797	Reactive groups: 0

Topological Properties
Globularity: 0.132912	Sterimol/B1: 2.56471	Sterimol/B2: 4.53002	Sterimol/B3: 5.44553
Sterimol/B4: 6.4321	Sterimol/L: 13.2835

Surface and Volume Properties
Accessible surface: 522.7	Positive charged surface: 360.005	Negative charged surface: 157.826	Volume: 273.125
Hydrophobic surface: 324.736	Hydrophilic surface: 197.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00877965
CHEMDIV-ZINC02465222