MMsINC Database Search


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MMsINC code: MMs02862116

Type: Neutral
Formula: C₉H₁₀N₄O₄S

SMILES:

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

InChI:

InChI=1/C9H10N4O4S/c14-6-11-3-4-12(9(11)18)10-5-7-1-2-8(17-7)13(15)16/h1-2,5,14H,3-4,6H2/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6083 kcal/mol

Physical Properties
Molecular Weight: 270.269 g/mol	logS: -3.35793	SlogP: 0.374	Reactive groups: 0

Topological Properties
Globularity: 0.0169705	Sterimol/B1: 2.56369	Sterimol/B2: 2.58042	Sterimol/B3: 2.69898
Sterimol/B4: 6.29825	Sterimol/L: 15.3663

Surface and Volume Properties
Accessible surface: 486.784	Positive charged surface: 266.376	Negative charged surface: 220.407	Volume: 220.875
Hydrophobic surface: 219.128	Hydrophilic surface: 267.656

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.