MMsINC Database Search


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MMsINC code: MMs00207378

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccc(OC)cc1)NC

InChI:

InChI=1/C21H23N3O3S/c1-22-21(28)24(12-14-4-7-17(26-2)8-5-14)13-16-10-15-6-9-18(27-3)11-19(15)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)=88.8817 kcal/mol

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

Topological Properties
Globularity: 0.0390793	Sterimol/B1: 2.21552	Sterimol/B2: 3.3671	Sterimol/B3: 4.28188
Sterimol/B4: 9.06771	Sterimol/L: 20.3182

Surface and Volume Properties
Accessible surface: 657.375	Positive charged surface: 462.988	Negative charged surface: 194.387	Volume: 377.25
Hydrophobic surface: 523.565	Hydrophilic surface: 133.81

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.