MMsINC Database Search


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MMsINC code: MMs02101091

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1ccc(cc1)C)NC(Cc1ccccc1)CO

InChI:

InChI=1/C17H20N2OS/c1-13-7-9-15(10-8-13)18-17(21)19-16(12-20)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H2,18,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.667 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.74558	SlogP: 2.88499	Reactive groups: 0

Topological Properties
Globularity: 0.103168	Sterimol/B1: 3.30422	Sterimol/B2: 4.3602	Sterimol/B3: 4.89669
Sterimol/B4: 6.64657	Sterimol/L: 14.9922

Surface and Volume Properties
Accessible surface: 568.959	Positive charged surface: 344.665	Negative charged surface: 224.295	Volume: 301.375
Hydrophobic surface: 458.946	Hydrophilic surface: 110.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.