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MMsINC code: MMs02282169

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S(Cc1ccccc1)CC(N)C(=O)N

InChI:

InChI=1/C10H14N2OS/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7869 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.32024	SlogP: 0.9988	Reactive groups: 0

Topological Properties
Globularity: 0.0531229	Sterimol/B1: 2.60795	Sterimol/B2: 3.69769	Sterimol/B3: 3.71322
Sterimol/B4: 3.72408	Sterimol/L: 14.3997

Surface and Volume Properties
Accessible surface: 439.265	Positive charged surface: 274.536	Negative charged surface: 164.729	Volume: 205.75
Hydrophobic surface: 256.346	Hydrophilic surface: 182.919

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

MMs02282170
NCID-ZINC01640070