MMsINC Database Search


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MMsINC code: MMs03762188

Type: Neutral
Formula: C₁₃H₁₄N₄O₃S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1n[n+]([O-])ccc1)c1ccc(cc1)C

InChI:

InChI=1/C13H14N4O3S/c1-10-5-7-12(8-6-10)21(19,20)16-14-11(2)13-4-3-9-17(18)15-13/h3-9,16H,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9313 kcal/mol

Physical Properties
Molecular Weight: 306.346 g/mol	logS: -3.51361	SlogP: 0.72592	Reactive groups: 0

Topological Properties
Globularity: 0.103452	Sterimol/B1: 2.31017	Sterimol/B2: 4.77891	Sterimol/B3: 5.02757
Sterimol/B4: 6.28848	Sterimol/L: 15.6386

Surface and Volume Properties
Accessible surface: 538.037	Positive charged surface: 253.449	Negative charged surface: 284.588	Volume: 268.125
Hydrophobic surface: 396.705	Hydrophilic surface: 141.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.