MMsINC Database Search


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MMsINC code: MMs00279128

Type: Neutral
Formula: C₁₉H₁₉N₅O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1nnc(n1CC)-c1ccncc1

InChI:

InChI=1/C19H19N5O3S/c1-3-24-17(13-8-10-20-11-9-13)22-23-19(24)28-12-16(25)21-15-7-5-4-6-14(15)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.094 kcal/mol

Physical Properties
Molecular Weight: 397.459 g/mol	logS: -5.63342	SlogP: 3.1438	Reactive groups: 0

Topological Properties
Globularity: 0.0334009	Sterimol/B1: 1.969	Sterimol/B2: 3.35126	Sterimol/B3: 4.85461
Sterimol/B4: 7.39723	Sterimol/L: 19.3887

Surface and Volume Properties
Accessible surface: 664.062	Positive charged surface: 448.357	Negative charged surface: 215.705	Volume: 361.125
Hydrophobic surface: 499.072	Hydrophilic surface: 164.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.