MMsINC Database Search


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MMsINC code: MMs03876414

Type: Neutral
Formula: C₁₄H₂₁NS

SMILES:

s1cccc1C(NC1CCCCC1)CC=C

InChI:

InChI=1/C14H21NS/c1-2-7-13(14-10-6-11-16-14)15-12-8-4-3-5-9-12/h2,6,10-13,15H,1,3-5,7-9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.428 kcal/mol

Physical Properties
Molecular Weight: 235.395 g/mol	logS: -3.09479	SlogP: 4.3831	Reactive groups: 0

Topological Properties
Globularity: 0.122635	Sterimol/B1: 2.54358	Sterimol/B2: 2.82255	Sterimol/B3: 4.34258
Sterimol/B4: 9.12452	Sterimol/L: 12.1157

Surface and Volume Properties
Accessible surface: 476.775	Positive charged surface: 303.603	Negative charged surface: 173.173	Volume: 252.625
Hydrophobic surface: 418.586	Hydrophilic surface: 58.189

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

MMs03876415
PUBCHEM-ZINC06856301