MMsINC Database Search


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MMsINC code: MMs00775012

Type: Ionized
Formula: C₁₇H₂₂NOS+

SMILES:

S(C)c1ccc(cc1)C[NH2+]C(C(O)c1ccccc1)C

InChI:

InChI=1/C17H21NOS/c1-13(17(19)15-6-4-3-5-7-15)18-12-14-8-10-16(20-2)11-9-14/h3-11,13,17-19H,12H2,1-2H3/p+1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9725 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -4.01496	SlogP: 2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.0943137	Sterimol/B1: 1.969	Sterimol/B2: 3.57138	Sterimol/B3: 4.27094
Sterimol/B4: 8.59882	Sterimol/L: 16.3245

Surface and Volume Properties
Accessible surface: 562.85	Positive charged surface: 339.105	Negative charged surface: 223.745	Volume: 305.25
Hydrophobic surface: 462.313	Hydrophilic surface: 100.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs00775011
CHEMBRIDGE-ZINC04657663