MMsINC Database Search


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MMsINC code: MMs02093548

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1)NC(CO)c1ccccc1

InChI:

InChI=1/C15H16N2OS/c18-11-14(12-7-3-1-4-8-12)17-15(19)16-13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H2,16,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1053 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.21019	SlogP: 2.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0948601	Sterimol/B1: 2.097	Sterimol/B2: 3.7318	Sterimol/B3: 3.96197
Sterimol/B4: 5.54878	Sterimol/L: 16.0291

Surface and Volume Properties
Accessible surface: 510.653	Positive charged surface: 300.376	Negative charged surface: 210.277	Volume: 266.25
Hydrophobic surface: 393.851	Hydrophilic surface: 116.802

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.