MMsINC Database Search


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MMsINC code: MMs00382796

Type: Neutral
Formula: C₁₉H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(NC(=O)CC)c(cc1)C)c1nc2cccnc2n1C

InChI:

InChI=1/C19H21N5O2S/c1-4-16(25)22-15-10-13(8-7-12(15)2)21-17(26)11-27-19-23-14-6-5-9-20-18(14)24(19)3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.384 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -5.86877	SlogP: 3.71522	Reactive groups: 0

Topological Properties
Globularity: 0.0249536	Sterimol/B1: 2.13161	Sterimol/B2: 2.67558	Sterimol/B3: 4.05491
Sterimol/B4: 8.99637	Sterimol/L: 19.9387

Surface and Volume Properties
Accessible surface: 678.508	Positive charged surface: 468.865	Negative charged surface: 209.642	Volume: 358.125
Hydrophobic surface: 513.646	Hydrophilic surface: 164.862

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.