MMsINC Database Search


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MMsINC code: MMs02927320

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)NCC(C)C)c1nc(ccn1)-c1occc1

InChI:

InChI=1/C14H17N3O2S/c1-10(2)8-16-13(18)9-20-14-15-6-5-11(17-14)12-4-3-7-19-12/h3-7,10H,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7494 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.77683	SlogP: 2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0139066	Sterimol/B1: 2.39331	Sterimol/B2: 3.63703	Sterimol/B3: 3.69728
Sterimol/B4: 4.83391	Sterimol/L: 19.6373

Surface and Volume Properties
Accessible surface: 564.254	Positive charged surface: 351.609	Negative charged surface: 212.645	Volume: 277.75
Hydrophobic surface: 403.838	Hydrophilic surface: 160.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.