MMsINC Database Search


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MMsINC code: MMs00311979

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCCO)NCCCC

InChI:

InChI=1/C20H27N3O4S/c1-2-3-5-21-20(28)23(6-4-7-24)13-15-10-14-11-17-18(27-9-8-26-17)12-16(14)22-19(15)25/h10-12,24H,2-9,13H2,1H3,(H,21,28)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8356 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -4.87919	SlogP: 2.1523	Reactive groups: 0

Topological Properties
Globularity: 0.122146	Sterimol/B1: 2.44971	Sterimol/B2: 3.57441	Sterimol/B3: 6.38374
Sterimol/B4: 8.67317	Sterimol/L: 18.0439

Surface and Volume Properties
Accessible surface: 682.647	Positive charged surface: 501.512	Negative charged surface: 181.134	Volume: 382.375
Hydrophobic surface: 482.281	Hydrophilic surface: 200.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.