MMsINC Database Search


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MMsINC code: MMs03446867

Type: Neutral
Formula: C₁₆H₁₈N₄O₂S₂

SMILES:

S(CC(=O)N\N=C\c1ccc(OC)cc1)c1nc(SC)nc(c1)C

InChI:

InChI=1/C16H18N4O2S2/c1-11-8-15(19-16(18-11)23-3)24-10-14(21)20-17-9-12-4-6-13(22-2)7-5-12/h4-9H,10H2,1-3H3,(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0322 kcal/mol

Physical Properties
Molecular Weight: 362.478 g/mol	logS: -5.78702	SlogP: 2.75792	Reactive groups: 0

Topological Properties
Globularity: 0.00473031	Sterimol/B1: 2.37654	Sterimol/B2: 2.42509	Sterimol/B3: 2.51208
Sterimol/B4: 7.73761	Sterimol/L: 21.5102

Surface and Volume Properties
Accessible surface: 647.037	Positive charged surface: 389.597	Negative charged surface: 257.44	Volume: 333.875
Hydrophobic surface: 442.152	Hydrophilic surface: 204.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.