MMsINC Database Search


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MMsINC code: MMs00581760

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S=C(NCCCCCC(O)=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H22N2O2S/c1-17(2)13-9-7-12(8-10-13)15(20)16-11-5-3-4-6-14(18)19/h7-10H,3-6,11H2,1-2H3,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6547 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -3.17645	SlogP: 2.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0170727	Sterimol/B1: 2.47818	Sterimol/B2: 3.90993	Sterimol/B3: 4.37592
Sterimol/B4: 5.09454	Sterimol/L: 20.2194

Surface and Volume Properties
Accessible surface: 588.747	Positive charged surface: 407.652	Negative charged surface: 181.096	Volume: 295.25
Hydrophobic surface: 416.726	Hydrophilic surface: 172.021

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

MMs00581761
CHEMBLOCK-ZINC06659252