MMsINC Database Search


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MMsINC code: MMs00334241

Type: Ionized
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1cccnc1

InChI:

InChI=1/C14H16N3O2S/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,(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)=47.6548 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -1.92322	SlogP: 0.62567	Reactive groups: 0

Topological Properties
Globularity: 0.0354285	Sterimol/B1: 2.71455	Sterimol/B2: 2.91239	Sterimol/B3: 3.71023
Sterimol/B4: 4.77528	Sterimol/L: 18.6309

Surface and Volume Properties
Accessible surface: 542.206	Positive charged surface: 325.194	Negative charged surface: 217.012	Volume: 273.125
Hydrophobic surface: 386.227	Hydrophilic surface: 155.979

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:

MMs00334240
ASINEX-ZINC04413468