MMsINC Database Search


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MMsINC code: MMs02763466

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(C(C(=O)Nc1ccncc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2OS/c1-11-3-5-14(6-4-11)19-12(2)15(18)17-13-7-9-16-10-8-13/h3-10,12H,1-2H3,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2327 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.9457	SlogP: 3.50932	Reactive groups: 0

Topological Properties
Globularity: 0.0363948	Sterimol/B1: 3.18144	Sterimol/B2: 3.28273	Sterimol/B3: 3.97069
Sterimol/B4: 4.29862	Sterimol/L: 17.0778

Surface and Volume Properties
Accessible surface: 518.487	Positive charged surface: 331.128	Negative charged surface: 187.359	Volume: 267.125
Hydrophobic surface: 419.801	Hydrophilic surface: 98.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.