MMsINC Database Search


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MMsINC code: MMs02732111

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1ccnc1NC(=O)C1N(Cc2c(C1)cccc2)C(OCc1ccccc1)=O

InChI:

InChI=1/C21H19N3O3S/c25-19(23-20-22-10-11-28-20)18-12-16-8-4-5-9-17(16)13-24(18)21(26)27-14-15-6-2-1-3-7-15/h1-11,18H,12-14H2,(H,22,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8121 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.92141	SlogP: 4.37807	Reactive groups: 0

Topological Properties
Globularity: 0.0915545	Sterimol/B1: 3.49643	Sterimol/B2: 3.71525	Sterimol/B3: 6.47159
Sterimol/B4: 8.78108	Sterimol/L: 15.2479

Surface and Volume Properties
Accessible surface: 652.793	Positive charged surface: 401.277	Negative charged surface: 251.516	Volume: 360.75
Hydrophobic surface: 566.963	Hydrophilic surface: 85.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.