MMsINC Database Search


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MMsINC code: MMs00585636

Type: Neutral
Formula: C₁₄H₂₀N₂OS

SMILES:

S=C(NCCc1ccccc1)N1CCC(O)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8473 kcal/mol

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

Topological Properties
Globularity: 0.0623679	Sterimol/B1: 3.36364	Sterimol/B2: 3.85407	Sterimol/B3: 3.8887
Sterimol/B4: 4.45969	Sterimol/L: 16.6503

Surface and Volume Properties
Accessible surface: 518.1	Positive charged surface: 335.828	Negative charged surface: 182.272	Volume: 266.25
Hydrophobic surface: 401.316	Hydrophilic surface: 116.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.