MMsINC Database Search


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MMsINC code: MMs01679137

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S(CC#N)c1ncc(n1CC)-c1cc2OCCOc2cc1

InChI:

InChI=1/C15H15N3O2S/c1-2-18-12(10-17-15(18)21-8-5-16)11-3-4-13-14(9-11)20-7-6-19-13/h3-4,9-10H,2,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0266 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.85561	SlogP: 3.22328	Reactive groups: 0

Topological Properties
Globularity: 0.0260464	Sterimol/B1: 2.32955	Sterimol/B2: 2.44437	Sterimol/B3: 3.42949
Sterimol/B4: 7.06153	Sterimol/L: 17.9522

Surface and Volume Properties
Accessible surface: 532.47	Positive charged surface: 361.54	Negative charged surface: 170.929	Volume: 280.25
Hydrophobic surface: 353.944	Hydrophilic surface: 178.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.