MMsINC Database Search


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MMsINC code: MMs03080679

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9527 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.98592	SlogP: 3.71022	Reactive groups: 0

Topological Properties
Globularity: 0.265099	Sterimol/B1: 3.63343	Sterimol/B2: 3.64595	Sterimol/B3: 5.35365
Sterimol/B4: 6.79457	Sterimol/L: 12.4414

Surface and Volume Properties
Accessible surface: 491.437	Positive charged surface: 283.884	Negative charged surface: 207.553	Volume: 271.625
Hydrophobic surface: 421.452	Hydrophilic surface: 69.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.