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MMsINC code: MMs01725987

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2\N=C\N1CCCCCC1

InChI:

InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -2.49122	SlogP: 1.4062	Reactive groups: 0

Topological Properties
Globularity: 0.122921	Sterimol/B1: 2.71913	Sterimol/B2: 3.98762	Sterimol/B3: 4.64325
Sterimol/B4: 5.9443	Sterimol/L: 14.3443

Surface and Volume Properties
Accessible surface: 535.38	Positive charged surface: 333.567	Negative charged surface: 166.581	Volume: 305.25
Hydrophobic surface: 322.33	Hydrophilic surface: 213.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01725988
FDA-ZINC03830206