MMsINC Database Search


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MMsINC code: MMs01186559

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)Nc1cc(CN(C(=O)COC)CCC)c(N(C)C)cc1

InChI:

InChI=1/C20H27N3O3S/c1-5-10-23(19(24)14-26-4)13-15-12-16(8-9-17(15)22(2)3)21-20(25)18-7-6-11-27-18/h6-9,11-12H,5,10,13-14H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.614 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.80071	SlogP: 3.7178	Reactive groups: 0

Topological Properties
Globularity: 0.121252	Sterimol/B1: 2.21345	Sterimol/B2: 3.45217	Sterimol/B3: 5.29408
Sterimol/B4: 10.4129	Sterimol/L: 17.9269

Surface and Volume Properties
Accessible surface: 667.225	Positive charged surface: 464.31	Negative charged surface: 202.914	Volume: 380.75
Hydrophobic surface: 578.278	Hydrophilic surface: 88.947

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

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Ions/Tautomers related molecules: no related molecules available.