MMsINC Database Search


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MMsINC code: MMs00138116

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

S=C1NN=C(N1Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H15N3S/c1-12-7-9-14(10-8-12)15-17-18-16(20)19(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7143 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -5.30429	SlogP: 3.31332	Reactive groups: 0

Topological Properties
Globularity: 0.146307	Sterimol/B1: 3.41727	Sterimol/B2: 4.00521	Sterimol/B3: 4.03664
Sterimol/B4: 6.55176	Sterimol/L: 13.5446

Surface and Volume Properties
Accessible surface: 503.607	Positive charged surface: 264.3	Negative charged surface: 239.306	Volume: 275.875
Hydrophobic surface: 367.908	Hydrophilic surface: 135.699

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.