MMsINC Database Search


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MMsINC code: MMs02030013

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S(CC(=O)NO)c1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C12H13N3O3S/c1-18-10-4-2-9(3-5-10)15-7-6-13-12(15)19-8-11(16)14-17/h2-7,17H,8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8195 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.46244	SlogP: 1.4784	Reactive groups: 0

Topological Properties
Globularity: 0.0406565	Sterimol/B1: 2.2525	Sterimol/B2: 2.6688	Sterimol/B3: 3.52226
Sterimol/B4: 8.3369	Sterimol/L: 15.5969

Surface and Volume Properties
Accessible surface: 506.142	Positive charged surface: 331.875	Negative charged surface: 174.267	Volume: 248.125
Hydrophobic surface: 313.113	Hydrophilic surface: 193.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.