MMsINC Database Search


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MMsINC code: MMs02039573

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(CCNC(=O)c1cc(C)c(cc1)C)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C21H23N3OS/c1-14-4-7-17(8-5-14)19-13-23-21(24-19)26-11-10-22-20(25)18-9-6-15(2)16(3)12-18/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.098 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -7.36965	SlogP: 4.52406	Reactive groups: 0

Topological Properties
Globularity: 0.00377076	Sterimol/B1: 2.51207	Sterimol/B2: 2.51527	Sterimol/B3: 3.8969
Sterimol/B4: 5.02803	Sterimol/L: 23.2092

Surface and Volume Properties
Accessible surface: 687.231	Positive charged surface: 412.531	Negative charged surface: 274.7	Volume: 365.625
Hydrophobic surface: 561.501	Hydrophilic surface: 125.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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.