MMsINC Database Search


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MMsINC code: MMs02697839

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C15H21N3O2S/c1-5-12(19)18-14(21)17-11-8-6-10(7-9-11)16-13(20)15(2,3)4/h6-9H,5H2,1-4H3,(H,16,20)(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.929 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -4.07435	SlogP: 2.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0309609	Sterimol/B1: 2.63356	Sterimol/B2: 3.16294	Sterimol/B3: 3.96395
Sterimol/B4: 5.88016	Sterimol/L: 18.8043

Surface and Volume Properties
Accessible surface: 574.92	Positive charged surface: 365.623	Negative charged surface: 209.297	Volume: 296.375
Hydrophobic surface: 360.026	Hydrophilic surface: 214.894

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.