MMsINC Database Search


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MMsINC code: MMs01321133

Type: Neutral
Formula: C₁₂H₁₀N₄O₃S

SMILES:

S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ncccn1

InChI:

InChI=1/C12H10N4O3S/c17-11(8-20-12-13-5-2-6-14-12)15-9-3-1-4-10(7-9)16(18)19/h1-7H,8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0051 kcal/mol

Physical Properties
Molecular Weight: 290.303 g/mol	logS: -4.69754	SlogP: 2.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0119804	Sterimol/B1: 2.17036	Sterimol/B2: 2.52221	Sterimol/B3: 3.19565
Sterimol/B4: 6.19047	Sterimol/L: 17.6343

Surface and Volume Properties
Accessible surface: 506.769	Positive charged surface: 276.494	Negative charged surface: 230.275	Volume: 243.625
Hydrophobic surface: 316.499	Hydrophilic surface: 190.27

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.