MMsINC Database Search


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MMsINC code: MMs02743356

Type: Neutral
Formula: C₁₂H₁₇N₃O₃S

SMILES:

S(CC1OCCC1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C12H17N3O3S/c1-2-17-11(16)9-6-14-12(15-10(9)13)19-7-8-4-3-5-18-8/h6,8H,2-5,7H2,1H3,(H2,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8118 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -3.34698	SlogP: 1.5066	Reactive groups: 0

Topological Properties
Globularity: 0.0265054	Sterimol/B1: 1.969	Sterimol/B2: 3.26756	Sterimol/B3: 3.27036
Sterimol/B4: 7.92205	Sterimol/L: 16.7087

Surface and Volume Properties
Accessible surface: 534.686	Positive charged surface: 405.491	Negative charged surface: 129.194	Volume: 258.125
Hydrophobic surface: 343.847	Hydrophilic surface: 190.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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.