MMsINC Database Search


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MMsINC code: MMs00536532

Type: Neutral
Formula: C₁₁H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NCC(=O)NCC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C11H15N3O4S/c1-8-2-4-9(5-3-8)19(17,18)14-7-11(16)13-6-10(12)15/h2-5,14H,6-7H2,1H3,(H2,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3561 kcal/mol

Physical Properties
Molecular Weight: 285.324 g/mol	logS: -2.14791	SlogP: -1.12518	Reactive groups: 0

Topological Properties
Globularity: 0.060972	Sterimol/B1: 2.42135	Sterimol/B2: 2.94343	Sterimol/B3: 4.35107
Sterimol/B4: 7.41108	Sterimol/L: 16.175

Surface and Volume Properties
Accessible surface: 514.382	Positive charged surface: 299.817	Negative charged surface: 214.565	Volume: 245.125
Hydrophobic surface: 263.173	Hydrophilic surface: 251.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.