MMsINC Database Search


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MMsINC code: MMs02717480

Type: Neutral
Formula: C₁₅H₂₁N₅O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1)C

InChI:

InChI=1/C15H21N5O4S/c1-23-12-8-10-11(9-13(12)24-2)17-15(18-14(10)16)19-4-6-20(7-5-19)25(3,21)22/h8-9H,4-7H2,1-3H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.169 kcal/mol

Physical Properties
Molecular Weight: 367.43 g/mol	logS: -2.82935	SlogP: 0.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0527846	Sterimol/B1: 3.23577	Sterimol/B2: 3.36879	Sterimol/B3: 4.41616
Sterimol/B4: 7.54011	Sterimol/L: 17.1059

Surface and Volume Properties
Accessible surface: 598.721	Positive charged surface: 451.415	Negative charged surface: 141.77	Volume: 320
Hydrophobic surface: 410.113	Hydrophilic surface: 188.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.