MMsINC Database Search


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MMsINC code: MMs00471785

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C21H22N2O3S/c1-14(24)15-7-9-17(10-8-15)22-20(25)19(11-12-27-2)23-13-16-5-3-4-6-18(16)21(23)26/h3-10,19H,11-13H2,1-2H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.896 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.04977	SlogP: 3.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0572117	Sterimol/B1: 3.57441	Sterimol/B2: 4.21333	Sterimol/B3: 5.44008
Sterimol/B4: 7.28478	Sterimol/L: 17.7908

Surface and Volume Properties
Accessible surface: 668.243	Positive charged surface: 380.131	Negative charged surface: 288.112	Volume: 365.25
Hydrophobic surface: 532.264	Hydrophilic surface: 135.979

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.