MMsINC Database Search


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MMsINC code: MMs01964706

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)c1c2c(n(c1)C)cccc2)N1CCCC1

InChI:

InChI=1/C14H17N3O3S/c1-16-10-12(11-6-2-3-7-13(11)16)14(18)15-21(19,20)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5394 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -2.26326	SlogP: 1.6079	Reactive groups: 0

Topological Properties
Globularity: 0.0920641	Sterimol/B1: 2.44285	Sterimol/B2: 3.26691	Sterimol/B3: 5.33763
Sterimol/B4: 7.64269	Sterimol/L: 14.0474

Surface and Volume Properties
Accessible surface: 519.601	Positive charged surface: 327.063	Negative charged surface: 186.699	Volume: 275.75
Hydrophobic surface: 413.046	Hydrophilic surface: 106.555

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.