MMsINC Database Search


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MMsINC code: MMs03211456

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S=C=Nc1ccc(cc1)C=1C(Oc2c(ccc(N(CC)CC)c2)C=1C)=O

InChI:

InChI=1/C21H20N2O2S/c1-4-23(5-2)17-10-11-18-14(3)20(21(24)25-19(18)12-17)15-6-8-16(9-7-15)22-13-26/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.316 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.64431	SlogP: 5.1168	Reactive groups: 1

Topological Properties
Globularity: 0.0496699	Sterimol/B1: 2.3889	Sterimol/B2: 2.80963	Sterimol/B3: 5.13089
Sterimol/B4: 6.34832	Sterimol/L: 19.0351

Surface and Volume Properties
Accessible surface: 631.147	Positive charged surface: 344.263	Negative charged surface: 286.884	Volume: 353
Hydrophobic surface: 397.582	Hydrophilic surface: 233.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.