MMsINC Database Search


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MMsINC code: MMs02021111

Type: Neutral
Formula: C₁₉H₂₃N₅O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H23N5O3S/c1-26-9-8-24-18(15-12-20-16-5-3-2-4-14(15)16)21-22-19(24)28-13-17(25)23-6-10-27-11-7-23/h2-5,12,20H,6-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6374 kcal/mol

Physical Properties
Molecular Weight: 401.491 g/mol	logS: -4.97679	SlogP: 2.2901	Reactive groups: 0

Topological Properties
Globularity: 0.0643803	Sterimol/B1: 2.21433	Sterimol/B2: 2.50497	Sterimol/B3: 5.68069
Sterimol/B4: 9.56382	Sterimol/L: 19.0722

Surface and Volume Properties
Accessible surface: 684.901	Positive charged surface: 479.138	Negative charged surface: 202.423	Volume: 372.375
Hydrophobic surface: 522.407	Hydrophilic surface: 162.494

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.