MMsINC Database Search


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MMsINC code: MMs00208130

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C23H21N3O2S/c27-21-16-29-23(26(21)15-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22(28)25-14-17-10-12-24-13-11-17/h1-13,23H,14-16H2,(H,25,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2809 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -4.87026	SlogP: 4.4141	Reactive groups: 0

Topological Properties
Globularity: 0.127201	Sterimol/B1: 2.09801	Sterimol/B2: 4.61267	Sterimol/B3: 4.88196
Sterimol/B4: 8.47546	Sterimol/L: 17.5737

Surface and Volume Properties
Accessible surface: 678.06	Positive charged surface: 411.75	Negative charged surface: 266.31	Volume: 383.5
Hydrophobic surface: 540.876	Hydrophilic surface: 137.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.