MMsINC Database Search


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MMsINC code: MMs02690191

Type: Neutral
Formula: C₁₀H₁₀N₄O₂S

SMILES:

S(c1ncc(cc1[N+](=O)[O-])C)c1nccn1C

InChI:

InChI=1/C10H10N4O2S/c1-7-5-8(14(15)16)9(12-6-7)17-10-11-3-4-13(10)2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9327 kcal/mol

Physical Properties
Molecular Weight: 250.282 g/mol	logS: -3.33393	SlogP: 2.54212	Reactive groups: 0

Topological Properties
Globularity: 0.010974	Sterimol/B1: 2.51108	Sterimol/B2: 2.51265	Sterimol/B3: 3.48105
Sterimol/B4: 6.65612	Sterimol/L: 13.2795

Surface and Volume Properties
Accessible surface: 444.556	Positive charged surface: 288.121	Negative charged surface: 156.435	Volume: 219
Hydrophobic surface: 328.436	Hydrophilic surface: 116.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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.