MMsINC Database Search


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MMsINC code: MMs00594567

Type: Neutral
Formula: C₂₁H₂₃N₃S

SMILES:

S(c1c(n[nH]c1C)C)c1ccccc1\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H23N3S/c1-14(2)18-11-9-17(10-12-18)13-22-19-7-5-6-8-20(19)25-21-15(3)23-24-16(21)4/h5-14H,1-4H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5103 kcal/mol

Physical Properties
Molecular Weight: 349.502 g/mol	logS: -6.72206	SlogP: 6.05174	Reactive groups: 0

Topological Properties
Globularity: 0.0963244	Sterimol/B1: 2.10018	Sterimol/B2: 2.48066	Sterimol/B3: 7.25757
Sterimol/B4: 8.08742	Sterimol/L: 17.3204

Surface and Volume Properties
Accessible surface: 646.622	Positive charged surface: 404.985	Negative charged surface: 241.637	Volume: 355.25
Hydrophobic surface: 533.836	Hydrophilic surface: 112.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.