MMsINC Database Search


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MMsINC code: MMs03647991

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1cc(ccc1C)C

InChI:

InChI=1/C21H25N3O2S/c1-15-10-11-16(2)19(14-15)27(25,26)23-22-13-12-20-21(3,4)17-8-6-7-9-18(17)24(20)5/h6-14,23H,1-5H3/b20-12+,22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.512 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -5.25966	SlogP: 3.87904	Reactive groups: 0

Topological Properties
Globularity: 0.080371	Sterimol/B1: 2.32743	Sterimol/B2: 4.47796	Sterimol/B3: 4.5712
Sterimol/B4: 7.38035	Sterimol/L: 17.7634

Surface and Volume Properties
Accessible surface: 659.879	Positive charged surface: 383.959	Negative charged surface: 275.92	Volume: 372.25
Hydrophobic surface: 536.271	Hydrophilic surface: 123.608

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.