MMsINC Database Search


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MMsINC code: MMs01305201

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

S(CC#N)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H15N3S/c1-14-7-9-16(10-8-14)21-13-17(15-5-3-2-4-6-15)20-18(21)22-12-11-19/h2-10,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6214 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -6.57658	SlogP: 4.4634	Reactive groups: 0

Topological Properties
Globularity: 0.0311776	Sterimol/B1: 3.00905	Sterimol/B2: 3.07576	Sterimol/B3: 3.71272
Sterimol/B4: 9.65866	Sterimol/L: 16.2434

Surface and Volume Properties
Accessible surface: 570.177	Positive charged surface: 306.878	Negative charged surface: 263.299	Volume: 301.5
Hydrophobic surface: 436.393	Hydrophilic surface: 133.784

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

search links for this molecule:

Parent related molecule:

MMs01305200
ENAMINE-ZINC03203782