MMsINC Database Search


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MMsINC code: MMs01464063

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C21H23N3O2S/c1-4-9-22-19(25)13-27-21-23-18-8-6-5-7-17(18)20(26)24(21)16-11-14(2)10-15(3)12-16/h5-8,10-12H,4,9,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7237 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.60655	SlogP: 4.21074	Reactive groups: 0

Topological Properties
Globularity: 0.0979412	Sterimol/B1: 4.74427	Sterimol/B2: 4.75145	Sterimol/B3: 5.0279
Sterimol/B4: 8.96376	Sterimol/L: 16.4571

Surface and Volume Properties
Accessible surface: 691.142	Positive charged surface: 443.44	Negative charged surface: 247.702	Volume: 373.125
Hydrophobic surface: 561.166	Hydrophilic surface: 129.976

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.