MMsINC Database Search


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MMsINC code: MMs02670689

Type: Neutral
Formula: C₁₈H₁₅N₃S

SMILES:

S1CCN=C1\C=C\c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H15N3S/c1-2-11-21-13-16(20-17(21)3-1)15-7-4-14(5-8-15)6-9-18-19-10-12-22-18/h1-9,11,13H,10,12H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.408 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.11308	SlogP: 4.2061	Reactive groups: 0

Topological Properties
Globularity: 0.00317906	Sterimol/B1: 2.38072	Sterimol/B2: 2.3824	Sterimol/B3: 3.6557
Sterimol/B4: 4.5348	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 570.093	Positive charged surface: 312.715	Negative charged surface: 257.378	Volume: 300.25
Hydrophobic surface: 477.836	Hydrophilic surface: 92.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.