MMsINC Database Search


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MMsINC code: MMs01159782

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1c2n(Cc3cc(ccc3)C)c(cc2cc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C21H23N3O2S/c1-14-3-2-4-15(11-14)13-24-18(12-17-7-10-27-21(17)24)20(26)23-8-5-16(6-9-23)19(22)25/h2-4,7,10-12,16H,5-6,8-9,13H2,1H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.259 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.00934	SlogP: 3.66342	Reactive groups: 0

Topological Properties
Globularity: 0.206288	Sterimol/B1: 2.32137	Sterimol/B2: 3.81654	Sterimol/B3: 4.67918
Sterimol/B4: 10.4266	Sterimol/L: 13.9099

Surface and Volume Properties
Accessible surface: 606.991	Positive charged surface: 355.591	Negative charged surface: 245.332	Volume: 360
Hydrophobic surface: 473.149	Hydrophilic surface: 133.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.