MMsINC Database Search


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MMsINC code: MMs02578046

Type: Neutral
Formula: C₁₅H₁₈N₄S

SMILES:

S(C(Nc1ccc(N(CC)CC)cc1)=C(C#N)C#N)C

InChI:

InChI=1/C15H18N4S/c1-4-19(5-2)14-8-6-13(7-9-14)18-15(20-3)12(10-16)11-17/h6-9,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7242 kcal/mol

Physical Properties
Molecular Weight: 286.403 g/mol	logS: -4.14671	SlogP: 3.56647	Reactive groups: 0

Topological Properties
Globularity: 0.123521	Sterimol/B1: 2.26046	Sterimol/B2: 3.41665	Sterimol/B3: 4.94097
Sterimol/B4: 6.70908	Sterimol/L: 13.8747

Surface and Volume Properties
Accessible surface: 540.976	Positive charged surface: 314.102	Negative charged surface: 226.874	Volume: 291.75
Hydrophobic surface: 296.216	Hydrophilic surface: 244.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.