MMsINC Database Search


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MMsINC code: MMs01140983

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

s1c(cnc1NC(=O)CN(C(=O)Cc1ccc(OC)cc1)CCCCC)C

InChI:

InChI=1/C20H27N3O3S/c1-4-5-6-11-23(14-18(24)22-20-21-13-15(2)27-20)19(25)12-16-7-9-17(26-3)10-8-16/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1308 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -4.87748	SlogP: 3.66009	Reactive groups: 0

Topological Properties
Globularity: 0.0695434	Sterimol/B1: 2.21346	Sterimol/B2: 2.98738	Sterimol/B3: 4.29896
Sterimol/B4: 13.7525	Sterimol/L: 18.673

Surface and Volume Properties
Accessible surface: 720.476	Positive charged surface: 502.074	Negative charged surface: 218.402	Volume: 384
Hydrophobic surface: 601.824	Hydrophilic surface: 118.652

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.