MMsINC Database Search


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MMsINC code: MMs03286626

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CN1CCCC1

InChI:

InChI=1/C14H21N3O4S/c1-14(2)10(13(20)21)17-11(19)9(12(17)22-14)15-8(18)7-16-5-3-4-6-16/h9-10,12H,3-7H2,1-2H3,(H,15,18)(H,20,21)/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.376 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -2.10051	SlogP: -0.2861	Reactive groups: 0

Topological Properties
Globularity: 0.0764085	Sterimol/B1: 1.969	Sterimol/B2: 3.29467	Sterimol/B3: 4.68141
Sterimol/B4: 6.22818	Sterimol/L: 15.6019

Surface and Volume Properties
Accessible surface: 554.391	Positive charged surface: 337.618	Negative charged surface: 182.238	Volume: 295
Hydrophobic surface: 329.443	Hydrophilic surface: 224.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.