MMsINC Database Search


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MMsINC code: MMs02299336

Type: Neutral
Formula: C₁₃H₁₉N₃O₄S

SMILES:

S(CCCN(CC)CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H19N3O4S/c1-3-14(4-2)8-5-9-21-13-7-6-11(15(17)18)10-12(13)16(19)20/h6-7,10H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7966 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -4.74082	SlogP: 3.327	Reactive groups: 0

Topological Properties
Globularity: 0.044229	Sterimol/B1: 2.85833	Sterimol/B2: 3.35245	Sterimol/B3: 4.3109
Sterimol/B4: 6.00523	Sterimol/L: 17.0953

Surface and Volume Properties
Accessible surface: 555.864	Positive charged surface: 297.401	Negative charged surface: 258.463	Volume: 282.5
Hydrophobic surface: 333.899	Hydrophilic surface: 221.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02299337
NCID-ZINC01662607