MMsINC Database Search


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MMsINC code: MMs00334240

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5553 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -1.92322	SlogP: 1.32767	Reactive groups: 0

Topological Properties
Globularity: 0.0318735	Sterimol/B1: 2.65759	Sterimol/B2: 2.96492	Sterimol/B3: 3.46987
Sterimol/B4: 4.74965	Sterimol/L: 18.7025

Surface and Volume Properties
Accessible surface: 541.511	Positive charged surface: 346.904	Negative charged surface: 194.607	Volume: 272
Hydrophobic surface: 372.202	Hydrophilic surface: 169.309

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

MMs00334241
ASINEX-ZINC04413468