MMsINC Database Search


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MMsINC code: MMs01769415

Type: Neutral
Formula: C₁₄H₂₀N₂OS

SMILES:

S=C(NCCc1ccccc1)N1CC(O)CCC1

InChI:

InChI=1/C14H20N2OS/c17-13-7-4-10-16(11-13)14(18)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2,(H,15,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0446 kcal/mol

Physical Properties
Molecular Weight: 264.393 g/mol	logS: -3.13113	SlogP: 1.56027	Reactive groups: 0

Topological Properties
Globularity: 0.064913	Sterimol/B1: 3.53146	Sterimol/B2: 3.87985	Sterimol/B3: 4.56903
Sterimol/B4: 4.78076	Sterimol/L: 16.1031

Surface and Volume Properties
Accessible surface: 519.204	Positive charged surface: 334.1	Negative charged surface: 185.104	Volume: 264.625
Hydrophobic surface: 402.343	Hydrophilic surface: 116.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.