MMsINC Database Search


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MMsINC code: MMs02700456

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)C)c1ccccc1

InChI:

InChI=1/C14H13N3O2S/c1-17-10-15-13-9-11(7-8-14(13)17)16-20(18,19)12-5-3-2-4-6-12/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7554 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.36043	SlogP: 2.7333	Reactive groups: 0

Topological Properties
Globularity: 0.161958	Sterimol/B1: 3.06346	Sterimol/B2: 3.9859	Sterimol/B3: 4.76929
Sterimol/B4: 5.42665	Sterimol/L: 13.6391

Surface and Volume Properties
Accessible surface: 487.826	Positive charged surface: 295.295	Negative charged surface: 192.531	Volume: 257
Hydrophobic surface: 381.194	Hydrophilic surface: 106.632

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.