MMsINC Database Search


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MMsINC code: MMs00976113

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C20H22N2O3S/c1-4-12-21(18-8-6-5-7-9-18)26(24,25)19-10-11-20-17(14-19)13-15(2)22(20)16(3)23/h4-11,14-15H,1,12-13H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1488 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.23307	SlogP: 3.36537	Reactive groups: 0

Topological Properties
Globularity: 0.0904858	Sterimol/B1: 2.81562	Sterimol/B2: 3.99599	Sterimol/B3: 5.27054
Sterimol/B4: 6.16174	Sterimol/L: 16.032

Surface and Volume Properties
Accessible surface: 611.515	Positive charged surface: 351.856	Negative charged surface: 259.659	Volume: 351.625
Hydrophobic surface: 464.992	Hydrophilic surface: 146.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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.