MMsINC Database Search


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MMsINC code: MMs00964004

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCn2c(nc3c2cccc3)C1)C

InChI:

InChI=1/C11H13N3O2S/c1-17(15,16)13-6-7-14-10-5-3-2-4-9(10)12-11(14)8-13/h2-5H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5921 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -1.53685	SlogP: 1.3443	Reactive groups: 0

Topological Properties
Globularity: 0.0480561	Sterimol/B1: 3.00468	Sterimol/B2: 3.72032	Sterimol/B3: 3.79306
Sterimol/B4: 4.17213	Sterimol/L: 14.3337

Surface and Volume Properties
Accessible surface: 435.552	Positive charged surface: 260.862	Negative charged surface: 174.689	Volume: 219.75
Hydrophobic surface: 342.31	Hydrophilic surface: 93.242

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.