MMsINC Database Search


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MMsINC code: MMs02687264

Type: Neutral
Formula: C₁₄H₁₅N₅O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15N5O4S/c20-19(21)12-2-4-13(5-3-12)24(22,23)18-10-8-17(9-11-18)14-15-6-1-7-16-14/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5778 kcal/mol

Physical Properties
Molecular Weight: 349.371 g/mol	logS: -3.46386	SlogP: 0.8957	Reactive groups: 0

Topological Properties
Globularity: 0.186583	Sterimol/B1: 3.37025	Sterimol/B2: 3.7098	Sterimol/B3: 3.73568
Sterimol/B4: 6.98877	Sterimol/L: 13.581

Surface and Volume Properties
Accessible surface: 541.209	Positive charged surface: 326.628	Negative charged surface: 214.581	Volume: 293.375
Hydrophobic surface: 368.798	Hydrophilic surface: 172.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.