MMsINC Database Search


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MMsINC code: MMs00632120

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

S=C(N1CCCC1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C16H17NOS/c1-18-15-9-8-14(12-6-2-3-7-13(12)15)16(19)17-10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8822 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -5.37756	SlogP: 3.6197	Reactive groups: 0

Topological Properties
Globularity: 0.113553	Sterimol/B1: 2.15383	Sterimol/B2: 3.58836	Sterimol/B3: 5.73269
Sterimol/B4: 7.62513	Sterimol/L: 14.055

Surface and Volume Properties
Accessible surface: 503.591	Positive charged surface: 327.991	Negative charged surface: 167.548	Volume: 271
Hydrophobic surface: 441.322	Hydrophilic surface: 62.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.