MMsINC Database Search


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MMsINC code: MMs01381647

Type: Neutral
Formula: C₁₄H₁₃N₅O₃S

SMILES:

S(CC(=O)c1cc2NC(=O)COc2cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H13N5O3S/c15-11-4-12(16)19-14(18-11)23-6-9(20)7-1-2-10-8(3-7)17-13(21)5-22-10/h1-4H,5-6H2,(H,17,21)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0384 kcal/mol

Physical Properties
Molecular Weight: 331.356 g/mol	logS: -4.47572	SlogP: 0.9469	Reactive groups: 0

Topological Properties
Globularity: 0.00581016	Sterimol/B1: 2.26794	Sterimol/B2: 3.12152	Sterimol/B3: 3.78446
Sterimol/B4: 5.14416	Sterimol/L: 18.5617

Surface and Volume Properties
Accessible surface: 553.798	Positive charged surface: 343.995	Negative charged surface: 209.803	Volume: 280.375
Hydrophobic surface: 218.69	Hydrophilic surface: 335.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.