MMsINC Database Search


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MMsINC code: MMs01712168

Type: Neutral
Formula: C₁₄H₂₀N₄O₃S

SMILES:

S(CCC(NC(=O)N)C(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C14H20N4O3S/c1-9(19)16-10-3-5-11(6-4-10)17-13(20)12(7-8-22-2)18-14(15)21/h3-6,12H,7-8H2,1-2H3,(H,16,19)(H,17,20)(H3,15,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5202 kcal/mol

Physical Properties
Molecular Weight: 324.405 g/mol	logS: -3.10985	SlogP: 1.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0421445	Sterimol/B1: 2.32488	Sterimol/B2: 4.03319	Sterimol/B3: 4.28592
Sterimol/B4: 5.94472	Sterimol/L: 18.2966

Surface and Volume Properties
Accessible surface: 590.1	Positive charged surface: 379.302	Negative charged surface: 210.798	Volume: 299.5
Hydrophobic surface: 358.402	Hydrophilic surface: 231.698

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.