MMsINC Database Search


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MMsINC code: MMs02032571

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-12-6-4-8-18(13(12)2)21-26(24,25)16-10-15-7-5-9-22-19(15)17(11-16)14(3)20(22)23/h4,6,8,10-11,14,21H,5,7,9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9127 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.54849	SlogP: 3.50051	Reactive groups: 0

Topological Properties
Globularity: 0.232295	Sterimol/B1: 2.12309	Sterimol/B2: 5.03707	Sterimol/B3: 5.68418
Sterimol/B4: 7.55296	Sterimol/L: 13.7905

Surface and Volume Properties
Accessible surface: 575.212	Positive charged surface: 356.656	Negative charged surface: 218.556	Volume: 340.875
Hydrophobic surface: 444.411	Hydrophilic surface: 130.801

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.