MMsINC Database Search


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MMsINC code: MMs03860734

Type: Ionized
Formula: C₂₃H₂₀N₃O₂S+

SMILES:

s1c2c(CC[NH+](C2)C)c(C#N)c1NC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H19N3O2S/c1-26-12-11-18-19(13-24)23(29-20(18)14-26)25-22(28)17-9-7-16(8-10-17)21(27)15-5-3-2-4-6-15/h2-10H,11-12,14H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0647 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.92747	SlogP: 2.94025	Reactive groups: 0

Topological Properties
Globularity: 0.0176233	Sterimol/B1: 2.46228	Sterimol/B2: 3.36109	Sterimol/B3: 4.40178
Sterimol/B4: 5.54344	Sterimol/L: 21.3098

Surface and Volume Properties
Accessible surface: 685.685	Positive charged surface: 419.205	Negative charged surface: 266.48	Volume: 384.25
Hydrophobic surface: 504.6	Hydrophilic surface: 181.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03860733
PUBCHEM-ZINC06792329