MMsINC Database Search


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MMsINC code: MMs01132376

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1ccc(OCC)cc1)CC

InChI:

InChI=1/C20H22N2O3S/c1-3-25-17-8-5-15(6-9-17)18-10-7-16(13-22-26(23,24)4-2)20-14-21-12-11-19(18)20/h5-12,14,22H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0701 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.91782	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0328678	Sterimol/B1: 3.76601	Sterimol/B2: 3.77296	Sterimol/B3: 4.46711
Sterimol/B4: 5.13372	Sterimol/L: 20.6419

Surface and Volume Properties
Accessible surface: 632.642	Positive charged surface: 394.882	Negative charged surface: 226.782	Volume: 345.25
Hydrophobic surface: 480.611	Hydrophilic surface: 152.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.