MMsINC Database Search


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MMsINC code: MMs02514012

Type: Neutral
Formula: C₉H₁₅NO₃S₂

SMILES:

S1SCCC(=O)NC(C(OC)=O)C1(C)C

InChI:

InChI=1/C9H15NO3S2/c1-9(2)7(8(12)13-3)10-6(11)4-5-14-15-9/h7H,4-5H2,1-3H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9823 kcal/mol

Physical Properties
Molecular Weight: 249.355 g/mol	logS: -2.95214	SlogP: 1.2079	Reactive groups: 1

Topological Properties
Globularity: 0.244355	Sterimol/B1: 2.40561	Sterimol/B2: 3.44925	Sterimol/B3: 4.14265
Sterimol/B4: 6.44668	Sterimol/L: 11.0971

Surface and Volume Properties
Accessible surface: 406.574	Positive charged surface: 261.289	Negative charged surface: 145.285	Volume: 217.25
Hydrophobic surface: 236.901	Hydrophilic surface: 169.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.