MMsINC Database Search


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MMsINC code: MMs02222152

Type: Neutral
Formula: C₁₃H₁₉N₃OS

SMILES:

S=C(NCc1ccc(cc1)C(=O)NC(C)C)NC

InChI:

InChI=1/C13H19N3OS/c1-9(2)16-12(17)11-6-4-10(5-7-11)8-15-13(18)14-3/h4-7,9H,8H2,1-3H3,(H,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4359 kcal/mol

Physical Properties
Molecular Weight: 265.381 g/mol	logS: -3.38942	SlogP: 1.6851	Reactive groups: 1

Topological Properties
Globularity: 0.0598109	Sterimol/B1: 2.59074	Sterimol/B2: 2.84462	Sterimol/B3: 4.5738
Sterimol/B4: 4.74088	Sterimol/L: 17.3307

Surface and Volume Properties
Accessible surface: 541.13	Positive charged surface: 359.419	Negative charged surface: 181.711	Volume: 266.625
Hydrophobic surface: 354.386	Hydrophilic surface: 186.744

Pharmacophoric Properties
Hydrogen bond donors: 3	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.