MMsINC Database Search


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MMsINC code: MMs00963885

Type: Neutral
Formula: C₁₄H₁₇N₃OS₂

SMILES:

s1cc(nc1NC(=O)CCSCCc1ncccc1)C

InChI:

InChI=1/C14H17N3OS2/c1-11-10-20-14(16-11)17-13(18)6-9-19-8-5-12-4-2-3-7-15-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.141 kcal/mol

Physical Properties
Molecular Weight: 307.442 g/mol	logS: -2.96968	SlogP: 3.15099	Reactive groups: 0

Topological Properties
Globularity: 0.0172561	Sterimol/B1: 3.00991	Sterimol/B2: 3.03261	Sterimol/B3: 3.89691
Sterimol/B4: 3.9341	Sterimol/L: 20.1798

Surface and Volume Properties
Accessible surface: 586.196	Positive charged surface: 371.152	Negative charged surface: 215.043	Volume: 288.5
Hydrophobic surface: 473.799	Hydrophilic surface: 112.397

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.