MMsINC Database Search


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MMsINC code: MMs02800484

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(CC1OCCC1)c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C12H13N3O2S/c1-3-9(7-13-5-1)11-14-15-12(17-11)18-8-10-4-2-6-16-10/h1,3,5,7,10H,2,4,6,8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6307 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -4.41193	SlogP: 2.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0231852	Sterimol/B1: 2.64836	Sterimol/B2: 2.93911	Sterimol/B3: 3.35463
Sterimol/B4: 4.56304	Sterimol/L: 17.3697

Surface and Volume Properties
Accessible surface: 492.083	Positive charged surface: 333.509	Negative charged surface: 158.574	Volume: 238.375
Hydrophobic surface: 365.473	Hydrophilic surface: 126.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.