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MMsINC code: MMs02866205

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc2CC(NCCO)c3c(Sc2cc1)cccc3

InChI:

InChI=1/C16H16ClNOS/c17-12-5-6-15-11(9-12)10-14(18-7-8-19)13-3-1-2-4-16(13)20-15/h1-6,9,14,18-19H,7-8,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8581 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -4.68626	SlogP: 3.76577	Reactive groups: 0

Topological Properties
Globularity: 0.10844	Sterimol/B1: 2.33533	Sterimol/B2: 3.39658	Sterimol/B3: 4.93002
Sterimol/B4: 7.09681	Sterimol/L: 14.076

Surface and Volume Properties
Accessible surface: 510.628	Positive charged surface: 287.006	Negative charged surface: 223.623	Volume: 280.625
Hydrophobic surface: 419.589	Hydrophilic surface: 91.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02866206
PUBCHEM-ZINC02049801