MMsINC Database Search


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MMsINC code: MMs00118588

Type: Neutral
Formula: C₁₄H₁₄N₂S

SMILES:

S=C(NC(C)c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H14N2S/c1-11(12-6-3-2-4-7-12)16-14(17)13-8-5-9-15-10-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6361 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -3.60294	SlogP: 3.2034	Reactive groups: 0

Topological Properties
Globularity: 0.107111	Sterimol/B1: 2.26603	Sterimol/B2: 3.16179	Sterimol/B3: 4.85076
Sterimol/B4: 6.16551	Sterimol/L: 13.9452

Surface and Volume Properties
Accessible surface: 477.117	Positive charged surface: 267.847	Negative charged surface: 209.27	Volume: 241.625
Hydrophobic surface: 382.52	Hydrophilic surface: 94.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.