MMsINC Database Search


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MMsINC code: MMs00599270

Type: Neutral
Formula: C₉H₁₃NS

SMILES:

S(C(C)(C)C)c1ccncc1

InChI:

InChI=1/C9H13NS/c1-9(2,3)11-8-4-6-10-7-5-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6685 kcal/mol

Physical Properties
Molecular Weight: 167.276 g/mol	logS: -2.12977	SlogP: 2.9722	Reactive groups: 0

Topological Properties
Globularity: 0.148862	Sterimol/B1: 2.35527	Sterimol/B2: 3.30898	Sterimol/B3: 4.54575
Sterimol/B4: 4.8543	Sterimol/L: 11.2235

Surface and Volume Properties
Accessible surface: 360.019	Positive charged surface: 241.767	Negative charged surface: 118.252	Volume: 173
Hydrophobic surface: 261.62	Hydrophilic surface: 98.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.