MMsINC Database Search


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MMsINC code: MMs02697840

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S=C(Nc1ccc(NC(=O)C(C)C)cc1)NC(=O)CC

InChI:

InChI=1/C14H19N3O2S/c1-4-12(18)17-14(20)16-11-7-5-10(6-8-11)15-13(19)9(2)3/h5-9H,4H2,1-3H3,(H,15,19)(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.96 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -3.87258	SlogP: 2.5041	Reactive groups: 0

Topological Properties
Globularity: 0.0203979	Sterimol/B1: 2.68397	Sterimol/B2: 3.03769	Sterimol/B3: 3.4668
Sterimol/B4: 5.69641	Sterimol/L: 18.843

Surface and Volume Properties
Accessible surface: 553.564	Positive charged surface: 360.941	Negative charged surface: 192.623	Volume: 279.75
Hydrophobic surface: 345.101	Hydrophilic surface: 208.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.