MMsINC Database Search


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MMsINC code: MMs02032565

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-3-14-6-8-16(9-7-14)21-26(24,25)17-11-15-5-4-10-22-19(15)18(12-17)13(2)20(22)23/h6-9,11-13,21H,3-5,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3309 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.90324	SlogP: 3.44604	Reactive groups: 0

Topological Properties
Globularity: 0.184063	Sterimol/B1: 3.12835	Sterimol/B2: 4.41385	Sterimol/B3: 6.13256
Sterimol/B4: 6.50182	Sterimol/L: 15.4086

Surface and Volume Properties
Accessible surface: 605.467	Positive charged surface: 389.385	Negative charged surface: 216.082	Volume: 344.25
Hydrophobic surface: 441.931	Hydrophilic surface: 163.536

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.