MMsINC Database Search


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MMsINC code: MMs02800485

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2917 kcal/mol

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

Topological Properties
Globularity: 0.0186159	Sterimol/B1: 2.65913	Sterimol/B2: 2.88759	Sterimol/B3: 3.19224
Sterimol/B4: 4.53509	Sterimol/L: 17.5234

Surface and Volume Properties
Accessible surface: 493.202	Positive charged surface: 334.489	Negative charged surface: 158.713	Volume: 238.25
Hydrophobic surface: 365.419	Hydrophilic surface: 127.783

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.