MMsINC Database Search


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MMsINC code: MMs01271298

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H23N3O3S/c25-21(14-16-15-22-20-7-3-2-6-19(16)20)23-17-8-10-18(11-9-17)28(26,27)24-12-4-1-5-13-24/h2-3,6-11,15,22H,1,4-5,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9522 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.37395	SlogP: 3.52367	Reactive groups: 0

Topological Properties
Globularity: 0.0630999	Sterimol/B1: 2.56689	Sterimol/B2: 3.08888	Sterimol/B3: 5.4886
Sterimol/B4: 6.17366	Sterimol/L: 19.6056

Surface and Volume Properties
Accessible surface: 661.751	Positive charged surface: 417.21	Negative charged surface: 239.896	Volume: 367.625
Hydrophobic surface: 526.164	Hydrophilic surface: 135.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.