MMsINC Database Search


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MMsINC code: MMs02842022

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

S=C1N(CCN1\N=C\c1oc([N+](=O)[O-])cc1)CCO

InChI:

InChI=1/C10H12N4O4S/c15-6-5-12-3-4-13(10(12)19)11-7-8-1-2-9(18-8)14(16)17/h1-2,7,15H,3-6H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.16 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -3.65243	SlogP: 0.4165	Reactive groups: 0

Topological Properties
Globularity: 0.0349219	Sterimol/B1: 2.54983	Sterimol/B2: 2.88336	Sterimol/B3: 3.40917
Sterimol/B4: 6.29014	Sterimol/L: 15.9409

Surface and Volume Properties
Accessible surface: 507.078	Positive charged surface: 300.995	Negative charged surface: 206.083	Volume: 240.375
Hydrophobic surface: 266.662	Hydrophilic surface: 240.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.