MMsINC Database Search


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MMsINC code: MMs00405352

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1ncccc1

InChI:

InChI=1/C14H17N3O2S/c15-20(18,19)14-6-4-12(5-7-14)8-10-16-11-13-3-1-2-9-17-13/h1-7,9,16H,8,10-11H2,(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9394 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.07614	SlogP: 1.32767	Reactive groups: 0

Topological Properties
Globularity: 0.0311323	Sterimol/B1: 2.61188	Sterimol/B2: 2.97912	Sterimol/B3: 3.45608
Sterimol/B4: 4.83955	Sterimol/L: 18.7057

Surface and Volume Properties
Accessible surface: 548.244	Positive charged surface: 340.587	Negative charged surface: 207.657	Volume: 272.375
Hydrophobic surface: 380.99	Hydrophilic surface: 167.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00405353
ASINEX-ZINC04935093