MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02032548

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-12-7-13(2)9-16(8-12)21-26(24,25)17-10-15-5-4-6-22-19(15)18(11-17)14(3)20(22)23/h7-11,14,21H,4-6H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7843 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.86194	SlogP: 3.50051	Reactive groups: 0

Topological Properties
Globularity: 0.226826	Sterimol/B1: 3.68222	Sterimol/B2: 3.73697	Sterimol/B3: 6.28497
Sterimol/B4: 6.81243	Sterimol/L: 13.9577

Surface and Volume Properties
Accessible surface: 608.193	Positive charged surface: 385.295	Negative charged surface: 222.898	Volume: 343.625
Hydrophobic surface: 463.621	Hydrophilic surface: 144.572

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.