MMsINC Database Search


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MMsINC code: MMs00161315

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1[nH]c3c(n1)cccc3)CC(CC2=O)(C)C

InChI:

InChI=1/C18H18N4O2S2/c1-18(2)7-12-15(13(23)8-18)26-17(21-12)22-14(24)9-25-16-19-10-5-3-4-6-11(10)20-16/h3-6H,7-9H2,1-2H3,(H,19,20)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1158 kcal/mol

Physical Properties
Molecular Weight: 386.5 g/mol	logS: -6.80427	SlogP: 3.90527	Reactive groups: 0

Topological Properties
Globularity: 0.0158489	Sterimol/B1: 3.05447	Sterimol/B2: 3.06267	Sterimol/B3: 3.61336
Sterimol/B4: 5.83179	Sterimol/L: 21.4898

Surface and Volume Properties
Accessible surface: 630.773	Positive charged surface: 369.85	Negative charged surface: 260.923	Volume: 339.125
Hydrophobic surface: 397.626	Hydrophilic surface: 233.147

Pharmacophoric Properties
Hydrogen bond donors: 3	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.