MMsINC Database Search


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MMsINC code: MMs01060980

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

S(Cc1nc(oc1C)-c1ccccc1)c1oc2cccnc2n1

InChI:

InChI=1/C17H13N3O2S/c1-11-13(19-16(21-11)12-6-3-2-4-7-12)10-23-17-20-15-14(22-17)8-5-9-18-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3683 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -7.82391	SlogP: 4.74492	Reactive groups: 0

Topological Properties
Globularity: 0.0276287	Sterimol/B1: 2.16149	Sterimol/B2: 3.46207	Sterimol/B3: 3.67684
Sterimol/B4: 8.08387	Sterimol/L: 19.1672

Surface and Volume Properties
Accessible surface: 578.599	Positive charged surface: 331.935	Negative charged surface: 246.664	Volume: 295.5
Hydrophobic surface: 448.402	Hydrophilic surface: 130.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.