MMsINC Database Search


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MMsINC code: MMs00395937

Type: Neutral
Formula: C₁₀H₁₃N₅O₄S

SMILES:

S(CCO)c1nc2N(C)C(=O)NC(=O)c2n1CC(=O)N

InChI:

InChI=1/C10H13N5O4S/c1-14-7-6(8(18)13-9(14)19)15(4-5(11)17)10(12-7)20-3-2-16/h16H,2-4H2,1H3,(H2,11,17)(H,13,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.237 kcal/mol

Physical Properties
Molecular Weight: 299.311 g/mol	logS: -2.49348	SlogP: -0.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0570509	Sterimol/B1: 2.23044	Sterimol/B2: 3.07495	Sterimol/B3: 3.09292
Sterimol/B4: 10.0131	Sterimol/L: 13.7225

Surface and Volume Properties
Accessible surface: 498.41	Positive charged surface: 352.576	Negative charged surface: 145.834	Volume: 246.5
Hydrophobic surface: 186.591	Hydrophilic surface: 311.819

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.