MMsINC Database Search


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MMsINC code: MMs00360035

Type: Neutral
Formula: C₁₇H₁₉N₅O₃S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CCOC)-c1ccncc1

InChI:

InChI=1/C17H19N5O3S/c1-24-10-8-22-16(13-4-6-18-7-5-13)20-21-17(22)26-12-15(23)19-11-14-3-2-9-25-14/h2-7,9H,8,10-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6892 kcal/mol

Physical Properties
Molecular Weight: 373.437 g/mol	logS: -4.76273	SlogP: 2.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0239844	Sterimol/B1: 2.30757	Sterimol/B2: 3.09755	Sterimol/B3: 3.76775
Sterimol/B4: 9.90107	Sterimol/L: 19.5184

Surface and Volume Properties
Accessible surface: 655.605	Positive charged surface: 434.688	Negative charged surface: 220.918	Volume: 341.125
Hydrophobic surface: 497.009	Hydrophilic surface: 158.596

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.