MMsINC Database Search


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MMsINC code: MMs01704523

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1c2c(nc1C(N(C(=O)COC(=O)c1[nH]c3c(c1)cccc3)C)C)cccc2

InChI:

InChI=1/C21H19N3O3S/c1-13(20-23-16-9-5-6-10-18(16)28-20)24(2)19(25)12-27-21(26)17-11-14-7-3-4-8-15(14)22-17/h3-11,13,22H,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7773 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.88805	SlogP: 4.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0643047	Sterimol/B1: 2.19724	Sterimol/B2: 2.53727	Sterimol/B3: 5.97698
Sterimol/B4: 7.95759	Sterimol/L: 20.3166

Surface and Volume Properties
Accessible surface: 673.903	Positive charged surface: 377.322	Negative charged surface: 291.195	Volume: 363.625
Hydrophobic surface: 532.432	Hydrophilic surface: 141.471

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.