MMsINC Database Search


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MMsINC code: MMs00007577

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCNCC1C)c1c2c(ccc1)cncc2

InChI:

InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.538 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.16117	SlogP: 1.2172	Reactive groups: 0

Topological Properties
Globularity: 0.242423	Sterimol/B1: 2.09251	Sterimol/B2: 3.48843	Sterimol/B3: 4.97708
Sterimol/B4: 7.59373	Sterimol/L: 10.9339

Surface and Volume Properties
Accessible surface: 444.543	Positive charged surface: 302.905	Negative charged surface: 134.304	Volume: 262.125
Hydrophobic surface: 336.522	Hydrophilic surface: 108.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00007578
ACROSORGANICS-ZINC00402991