MMsINC Database Search


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MMsINC code: MMs00482191

Type: Neutral
Formula: C₇H₁₄N₂O₃S

SMILES:

S(CCC(NC(=O)CN)C(O)=O)C

InChI:

InChI=1/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6394 kcal/mol

Physical Properties
Molecular Weight: 206.266 g/mol	logS: -0.64396	SlogP: -0.7324	Reactive groups: 0

Topological Properties
Globularity: 0.0720599	Sterimol/B1: 2.46627	Sterimol/B2: 2.9721	Sterimol/B3: 3.01694
Sterimol/B4: 7.36565	Sterimol/L: 12.735

Surface and Volume Properties
Accessible surface: 425.621	Positive charged surface: 276.832	Negative charged surface: 148.789	Volume: 188.625
Hydrophobic surface: 195.581	Hydrophilic surface: 230.04

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