MMsINC Database Search


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MMsINC code: MMs00130132

Type: Neutral
Formula: C₁₇H₁₇N₃OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C17H17N3OS2/c1-3-12-9-13-5-4-11(2)8-14(13)19-16(12)23-10-15(21)20-17-18-6-7-22-17/h4-9H,3,10H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3324 kcal/mol

Physical Properties
Molecular Weight: 343.475 g/mol	logS: -5.92349	SlogP: 4.29289	Reactive groups: 0

Topological Properties
Globularity: 0.0171815	Sterimol/B1: 2.07939	Sterimol/B2: 2.52886	Sterimol/B3: 3.46522
Sterimol/B4: 9.97803	Sterimol/L: 17.7665

Surface and Volume Properties
Accessible surface: 609.607	Positive charged surface: 364.002	Negative charged surface: 239.637	Volume: 315.125
Hydrophobic surface: 470.361	Hydrophilic surface: 139.246

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.