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NCID-ZINC01873109

MMsINC code: MMs02377020

Type: Tautomer
Formula: C₁₁H₁₇NS

SMILES:

S(Cc1ccccc1)C(CN)(C)C

InChI:

InChI=1/C11H17NS/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.33 g/mol	logS: -2.6961	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.115577	Sterimol/B1: 2.10778	Sterimol/B2: 3.08107	Sterimol/B3: 3.84248
Sterimol/B4: 5.47424	Sterimol/L: 12.8575

Surface and Volume Properties
Accessible surface: 427.1	Positive charged surface: 274.042	Negative charged surface: 153.057	Volume: 210.875
Hydrophobic surface: 312.703	Hydrophilic surface: 114.397

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

search links for this molecule:

Parent related molecule:

MMs02377019
NCID-ZINC01873109