MMsINC Database Search


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MMsINC code: MMs00174099

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc(cc(c1)C)C)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C21H21N3O2S/c1-4-9-24-20(26)17-7-5-6-8-18(17)23-21(24)27-13-19(25)22-16-11-14(2)10-15(3)12-16/h4-8,10-12H,1,9,13H2,2-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5618 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.5738	SlogP: 4.30464	Reactive groups: 0

Topological Properties
Globularity: 0.0418765	Sterimol/B1: 2.70115	Sterimol/B2: 4.39679	Sterimol/B3: 5.27594
Sterimol/B4: 7.89689	Sterimol/L: 18.1943

Surface and Volume Properties
Accessible surface: 675.815	Positive charged surface: 403.866	Negative charged surface: 271.949	Volume: 365.25
Hydrophobic surface: 516.237	Hydrophilic surface: 159.578

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.