MMsINC Database Search


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MMsINC code: MMs01324669

Type: Neutral
Formula: C₁₇H₂₀N₄S

SMILES:

S=C(N\N=C\c1ccc(N(Cc2ccccc2)CC)cc1)N

InChI:

InChI=1/C17H20N4S/c1-2-21(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-19-20-17(18)22/h3-12H,2,13H2,1H3,(H3,18,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9921 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -4.59348	SlogP: 3.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0657333	Sterimol/B1: 2.23877	Sterimol/B2: 2.82587	Sterimol/B3: 3.84464
Sterimol/B4: 9.01398	Sterimol/L: 17.6228

Surface and Volume Properties
Accessible surface: 589.103	Positive charged surface: 338.635	Negative charged surface: 250.468	Volume: 313.875
Hydrophobic surface: 367.313	Hydrophilic surface: 221.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01324670
ENAMINE-ZINC03240802