MMsINC Database Search


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MMsINC code: MMs00485288

Type: Neutral
Formula: C₇H₁₃N₃O₄S

SMILES:

SCC(NC(=O)CNC(=O)CN)C(O)=O

InChI:

InChI=1/C7H13N3O4S/c8-1-5(11)9-2-6(12)10-4(3-15)7(13)14/h4,15H,1-3,8H2,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0495 kcal/mol

Physical Properties
Molecular Weight: 235.264 g/mol	logS: -0.61134	SlogP: -2.4395	Reactive groups: 1

Topological Properties
Globularity: 0.0461002	Sterimol/B1: 2.58138	Sterimol/B2: 3.41168	Sterimol/B3: 3.58679
Sterimol/B4: 5.10889	Sterimol/L: 14.9644

Surface and Volume Properties
Accessible surface: 445.647	Positive charged surface: 308.118	Negative charged surface: 137.529	Volume: 198.125
Hydrophobic surface: 162.522	Hydrophilic surface: 283.125

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