MMsINC Database Search


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MMsINC code: MMs02033930

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C24H21N3O2S/c1-16(28)27-12-11-20-21(14-25)24(30-22(20)15-27)26-23(29)19-9-7-18(8-10-19)13-17-5-3-2-4-6-17/h2-10H,11-13,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.808 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -6.17148	SlogP: 4.63382	Reactive groups: 0

Topological Properties
Globularity: 0.0387049	Sterimol/B1: 2.35054	Sterimol/B2: 3.49192	Sterimol/B3: 4.63645
Sterimol/B4: 7.45606	Sterimol/L: 20.5677

Surface and Volume Properties
Accessible surface: 695.779	Positive charged surface: 399.251	Negative charged surface: 296.529	Volume: 394.75
Hydrophobic surface: 551.408	Hydrophilic surface: 144.371

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.