MMsINC Database Search


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MMsINC code: MMs02092592

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S(Cc1ccc(cc1)C)C=1NCCN=1

InChI:

InChI=1/C11H14N2S/c1-9-2-4-10(5-3-9)8-14-11-12-6-7-13-11/h2-5H,6-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6279 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.29638	SlogP: 2.45382	Reactive groups: 0

Topological Properties
Globularity: 0.0494504	Sterimol/B1: 3.2098	Sterimol/B2: 3.32212	Sterimol/B3: 3.61755
Sterimol/B4: 3.61922	Sterimol/L: 14.6132

Surface and Volume Properties
Accessible surface: 443.516	Positive charged surface: 304.2	Negative charged surface: 139.316	Volume: 208.375
Hydrophobic surface: 343.832	Hydrophilic surface: 99.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.