MMsINC Database Search


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MMsINC code: MMs00223354

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccccc1OC)NC

InChI:

InChI=1/C21H23N3O3S/c1-22-21(28)24(12-15-6-4-5-7-19(15)27-3)13-16-10-14-8-9-17(26-2)11-18(14)23-20(16)25/h4-11H,12-13H2,1-3H3,(H,22,28)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2889 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.45482	SlogP: 3.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0805711	Sterimol/B1: 2.09031	Sterimol/B2: 3.58193	Sterimol/B3: 4.62653
Sterimol/B4: 9.98106	Sterimol/L: 17.9948

Surface and Volume Properties
Accessible surface: 643.26	Positive charged surface: 452.597	Negative charged surface: 190.663	Volume: 376
Hydrophobic surface: 518.872	Hydrophilic surface: 124.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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.