MMsINC Database Search


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MMsINC code: MMs03698135

Type: Neutral
Formula: C₁₂H₁₅N₅O₂S

SMILES:

S(CC(=O)N1CCCCC1)C1=NC(=O)c2[nH]cnc2N1

InChI:

InChI=1/C12H15N5O2S/c18-8(17-4-2-1-3-5-17)6-20-12-15-10-9(11(19)16-12)13-7-14-10/h7H,1-6H2,(H2,13,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.06643 kcal/mol

Physical Properties
Molecular Weight: 293.351 g/mol	logS: -3.12842	SlogP: 1.0771	Reactive groups: 0

Topological Properties
Globularity: 0.024523	Sterimol/B1: 2.86267	Sterimol/B2: 3.31133	Sterimol/B3: 4.05371
Sterimol/B4: 4.3682	Sterimol/L: 16.8272

Surface and Volume Properties
Accessible surface: 507.711	Positive charged surface: 356.702	Negative charged surface: 151.01	Volume: 258.25
Hydrophobic surface: 281.325	Hydrophilic surface: 226.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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.