MMsINC Database Search


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MMsINC code: MMs00505175

Type: Neutral
Formula: C₁₁H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N(Cc1nc2c(n1C)cccc2)C)C

InChI:

InChI=1/C11H15N3O2S/c1-13(17(3,15)16)8-11-12-9-6-4-5-7-10(9)14(11)2/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0792 kcal/mol

Physical Properties
Molecular Weight: 253.326 g/mol	logS: -1.38801	SlogP: 1.5903	Reactive groups: 0

Topological Properties
Globularity: 0.122307	Sterimol/B1: 2.0875	Sterimol/B2: 3.35575	Sterimol/B3: 3.61385
Sterimol/B4: 7.34447	Sterimol/L: 12.9044

Surface and Volume Properties
Accessible surface: 443.935	Positive charged surface: 278.037	Negative charged surface: 165.897	Volume: 230.625
Hydrophobic surface: 355.116	Hydrophilic surface: 88.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.