MMsINC Database Search


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MMsINC code: MMs01261789

Type: Neutral
Formula: C₁₀H₁₃N₃O₃S

SMILES:

S=C(NCC(O)c1ccc([N+](=O)[O-])cc1)NC

InChI:

InChI=1/C10H13N3O3S/c1-11-10(17)12-6-9(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,14H,6H2,1H3,(H2,11,12,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4174 kcal/mol

Physical Properties
Molecular Weight: 255.298 g/mol	logS: -3.17656	SlogP: 0.8176	Reactive groups: 1

Topological Properties
Globularity: 0.0697819	Sterimol/B1: 3.39982	Sterimol/B2: 3.55404	Sterimol/B3: 3.8248
Sterimol/B4: 4.1812	Sterimol/L: 16.0037

Surface and Volume Properties
Accessible surface: 466.762	Positive charged surface: 253.853	Negative charged surface: 212.909	Volume: 224.625
Hydrophobic surface: 246.17	Hydrophilic surface: 220.592

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.