MMsINC Database Search


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MMsINC code: MMs00226117

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S=C(N(Cc1cc2cc(ccc2nc1O)C)Cc1ccccc1)NC

InChI:

InChI=1/C20H21N3OS/c1-14-8-9-18-16(10-14)11-17(19(24)22-18)13-23(20(25)21-2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7565 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -5.49949	SlogP: 4.28812	Reactive groups: 0

Topological Properties
Globularity: 0.169731	Sterimol/B1: 2.38091	Sterimol/B2: 4.70785	Sterimol/B3: 5.29939
Sterimol/B4: 6.7098	Sterimol/L: 16.6589

Surface and Volume Properties
Accessible surface: 606.744	Positive charged surface: 371.33	Negative charged surface: 230.15	Volume: 345
Hydrophobic surface: 470.411	Hydrophilic surface: 136.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.