MMsINC Database Search


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MMsINC code: MMs02220950

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S=C(N)c1ccc(\N=C\c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H11N3O2S/c15-14(20)11-4-6-12(7-5-11)16-9-10-2-1-3-13(8-10)17(18)19/h1-9H,(H2,15,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2233 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -5.40536	SlogP: 2.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0171739	Sterimol/B1: 2.44315	Sterimol/B2: 2.46741	Sterimol/B3: 3.07257
Sterimol/B4: 6.31423	Sterimol/L: 17.4636

Surface and Volume Properties
Accessible surface: 510.909	Positive charged surface: 228.766	Negative charged surface: 282.143	Volume: 255.625
Hydrophobic surface: 286.249	Hydrophilic surface: 224.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.