MMsINC Database Search


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MMsINC code: MMs02158093

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S=C(N(CC=C)CC=C)NC(=O)c1ccccc1

InChI:

InChI=1/C14H16N2OS/c1-3-10-16(11-4-2)14(18)15-13(17)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3712 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -4.11791	SlogP: 2.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0605465	Sterimol/B1: 2.21852	Sterimol/B2: 2.81501	Sterimol/B3: 3.86282
Sterimol/B4: 7.72814	Sterimol/L: 14.4097

Surface and Volume Properties
Accessible surface: 493.483	Positive charged surface: 262.884	Negative charged surface: 230.6	Volume: 262.5
Hydrophobic surface: 316.908	Hydrophilic surface: 176.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.