MMsINC Database Search


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MMsINC code: MMs00633476

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S=C(Nc1cc2OCOc2cc1)NCc1cccnc1

InChI:

InChI=1/C14H13N3O2S/c20-14(16-8-10-2-1-5-15-7-10)17-11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6589 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.10969	SlogP: 2.5633	Reactive groups: 0

Topological Properties
Globularity: 0.0343918	Sterimol/B1: 2.27732	Sterimol/B2: 3.77282	Sterimol/B3: 3.86198
Sterimol/B4: 4.54856	Sterimol/L: 17.6721

Surface and Volume Properties
Accessible surface: 510.142	Positive charged surface: 338.131	Negative charged surface: 172.012	Volume: 258.5
Hydrophobic surface: 345.671	Hydrophilic surface: 164.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.