MMsINC Database Search


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MMsINC code: MMs00334723

Type: Neutral
Formula: C₁₀H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)N1CCOCC1

InChI:

InChI=1/C10H15N3O3S/c14-17(15,13-4-6-16-7-5-13)12-9-10-2-1-3-11-8-10/h1-3,8,12H,4-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.95392 kcal/mol

Physical Properties
Molecular Weight: 257.314 g/mol	logS: 0.02689	SlogP: 0.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0968947	Sterimol/B1: 2.47078	Sterimol/B2: 2.78823	Sterimol/B3: 4.90513
Sterimol/B4: 5.13082	Sterimol/L: 14.0402

Surface and Volume Properties
Accessible surface: 454.843	Positive charged surface: 333.669	Negative charged surface: 121.174	Volume: 227
Hydrophobic surface: 344.671	Hydrophilic surface: 110.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.