MMsINC Database Search


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MMsINC code: MMs02005858

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

S(C(N)=N)c1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H17N3S/c1-12-6-8-13(9-7-12)10-20-11-16(21-17(18)19)14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3,(H3,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3035 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -5.36729	SlogP: 4.24999	Reactive groups: 0

Topological Properties
Globularity: 0.20051	Sterimol/B1: 2.464	Sterimol/B2: 3.87636	Sterimol/B3: 6.00329
Sterimol/B4: 6.91179	Sterimol/L: 13.8968

Surface and Volume Properties
Accessible surface: 542.248	Positive charged surface: 321.485	Negative charged surface: 217.205	Volume: 293.5
Hydrophobic surface: 411.268	Hydrophilic surface: 130.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.