MMsINC Database Search


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MMsINC code: MMs01753495

Type: Neutral
Formula: C₁₉H₁₅N₃S

SMILES:

s1cccc1\C=N\c1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H15N3S/c1-14-4-7-16(8-5-14)22-13-21-18-11-15(6-9-19(18)22)20-12-17-3-2-10-23-17/h2-13H,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1501 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -5.72778	SlogP: 5.14602	Reactive groups: 0

Topological Properties
Globularity: 0.0293464	Sterimol/B1: 2.46052	Sterimol/B2: 3.20295	Sterimol/B3: 3.34378
Sterimol/B4: 6.82017	Sterimol/L: 19.3045

Surface and Volume Properties
Accessible surface: 583.668	Positive charged surface: 306.581	Negative charged surface: 277.087	Volume: 309
Hydrophobic surface: 536.83	Hydrophilic surface: 46.838

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.