MMsINC Database Search


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MMsINC code: MMs00875059

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S₂

SMILES:

s1c2CCCCc2c2c1N=C(SCC(=O)Nc1c(cccc1C)C)N(C)C2=O

InChI:

InChI=1/C21H23N3O2S2/c1-12-7-6-8-13(2)18(12)22-16(25)11-27-21-23-19-17(20(26)24(21)3)14-9-4-5-10-15(14)28-19/h6-8H,4-5,9-11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8252 kcal/mol

Physical Properties
Molecular Weight: 413.566 g/mol	logS: -6.50449	SlogP: 4.68868	Reactive groups: 0

Topological Properties
Globularity: 0.0361793	Sterimol/B1: 2.35976	Sterimol/B2: 4.19492	Sterimol/B3: 5.36085
Sterimol/B4: 6.34316	Sterimol/L: 20.2836

Surface and Volume Properties
Accessible surface: 672.565	Positive charged surface: 444.259	Negative charged surface: 228.306	Volume: 380.125
Hydrophobic surface: 581.062	Hydrophilic surface: 91.503

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.