MMsINC Database Search


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MMsINC code: MMs02761312

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-2-23(15-20(24)22-14-16-6-5-11-21-13-16)27(25,26)19-10-9-17-7-3-4-8-18(17)12-19/h3-13H,2,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8501 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.18586	SlogP: 2.8282	Reactive groups: 0

Topological Properties
Globularity: 0.0546691	Sterimol/B1: 2.38735	Sterimol/B2: 2.4649	Sterimol/B3: 5.53718
Sterimol/B4: 7.26116	Sterimol/L: 19.3598

Surface and Volume Properties
Accessible surface: 645.047	Positive charged surface: 387.196	Negative charged surface: 248.343	Volume: 360
Hydrophobic surface: 510.431	Hydrophilic surface: 134.616

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.