MMsINC Database Search


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MMsINC code: MMs01830046

Type: Neutral
Formula: C₂₅H₃₀N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C25H30N2O2S/c1-18(2)20-9-8-19(3)16-24(20)29-15-12-27-17-22(21-6-4-5-7-23(21)27)25(30)26-10-13-28-14-11-26/h4-9,16-18H,10-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.853 kcal/mol

Physical Properties
Molecular Weight: 422.593 g/mol	logS: -6.88186	SlogP: 5.42622	Reactive groups: 0

Topological Properties
Globularity: 0.12786	Sterimol/B1: 2.39391	Sterimol/B2: 2.86219	Sterimol/B3: 6.778
Sterimol/B4: 8.69995	Sterimol/L: 17.7654

Surface and Volume Properties
Accessible surface: 744.383	Positive charged surface: 491.407	Negative charged surface: 250.913	Volume: 428.875
Hydrophobic surface: 624.872	Hydrophilic surface: 119.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.