MMsINC Database Search


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MMsINC code: MMs01957382

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C20H23N3O2S/c1-15-10-16(2)13-23(12-15)26(24,25)18-7-5-6-17(11-18)19-14-22-9-4-3-8-20(22)21-19/h3-9,11,14-16H,10,12-13H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5741 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.08215	SlogP: 3.7142	Reactive groups: 0

Topological Properties
Globularity: 0.103568	Sterimol/B1: 2.54798	Sterimol/B2: 4.8069	Sterimol/B3: 5.40603
Sterimol/B4: 6.61799	Sterimol/L: 16.9847

Surface and Volume Properties
Accessible surface: 596.136	Positive charged surface: 356.131	Negative charged surface: 240.006	Volume: 349.75
Hydrophobic surface: 483.202	Hydrophilic surface: 112.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.