MMsINC Database Search


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MMsINC code: MMs00405353

Type: Ionized
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1ncccc1

InChI:

InChI=1/C14H16N3O2S/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,(H-,15,18,19)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9658 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.07614	SlogP: 0.62567	Reactive groups: 0

Topological Properties
Globularity: 0.0430687	Sterimol/B1: 3.23641	Sterimol/B2: 3.33926	Sterimol/B3: 4.06773
Sterimol/B4: 4.30379	Sterimol/L: 18.2762

Surface and Volume Properties
Accessible surface: 545.038	Positive charged surface: 322.379	Negative charged surface: 222.659	Volume: 272.5
Hydrophobic surface: 408.347	Hydrophilic surface: 136.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs00405352
ASINEX-ZINC04935093