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MMsINC code: MMs00384809

Type: Neutral
Formula: C₁₇H₁₉N₅O₃S

SMILES:

S(CC(=O)Nc1nc(ccc1)C)c1nnc(n1CCOC)-c1occc1

InChI:

InChI=1/C17H19N5O3S/c1-12-5-3-7-14(18-12)19-15(23)11-26-17-21-20-16(13-6-4-9-25-13)22(17)8-10-24-2/h3-7,9H,8,10-11H2,1-2H3,(H,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4831 kcal/mol

Physical Properties
Molecular Weight: 373.437 g/mol	logS: -5.25922	SlogP: 2.88512	Reactive groups: 0

Topological Properties
Globularity: 0.0193818	Sterimol/B1: 2.19419	Sterimol/B2: 3.75256	Sterimol/B3: 4.308
Sterimol/B4: 7.31093	Sterimol/L: 19.5002

Surface and Volume Properties
Accessible surface: 662.497	Positive charged surface: 423.822	Negative charged surface: 238.675	Volume: 344.375
Hydrophobic surface: 526.507	Hydrophilic surface: 135.99

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.