MMsINC Database Search


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MMsINC code: MMs00216213

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S₂

SMILES:

s1c2N=C(SCC(=O)Nc3cc(ccc3C)C)N(CC=C)C(=O)c2cc1CC

InChI:

InChI=1/C21H23N3O2S2/c1-5-9-24-20(26)16-11-15(6-2)28-19(16)23-21(24)27-12-18(25)22-17-10-13(3)7-8-14(17)4/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6985 kcal/mol

Physical Properties
Molecular Weight: 413.566 g/mol	logS: -6.74052	SlogP: 4.92851	Reactive groups: 0

Topological Properties
Globularity: 0.030206	Sterimol/B1: 2.10231	Sterimol/B2: 2.63263	Sterimol/B3: 4.59347
Sterimol/B4: 9.88483	Sterimol/L: 19.3693

Surface and Volume Properties
Accessible surface: 717.198	Positive charged surface: 428.38	Negative charged surface: 288.818	Volume: 388.5
Hydrophobic surface: 543.391	Hydrophilic surface: 173.807

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.