MMsINC Database Search


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MMsINC code: MMs02373223

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CC(c2c1cccc2)CCN)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,14H,10-12,18H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8527 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.54778	SlogP: 2.63632	Reactive groups: 0

Topological Properties
Globularity: 0.203446	Sterimol/B1: 2.51073	Sterimol/B2: 3.76434	Sterimol/B3: 6.66911
Sterimol/B4: 6.77081	Sterimol/L: 13.8658

Surface and Volume Properties
Accessible surface: 549.287	Positive charged surface: 334.513	Negative charged surface: 214.774	Volume: 301.125
Hydrophobic surface: 428.044	Hydrophilic surface: 121.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02373224
NCID-ZINC01859754